王海丰华东理工大学化学与分子工程学院教授化学工程与技术工程与技术科学创新人物科技创新网

专家信息：

王海丰，汉族，1983年8月出生，博士，现任华东理工大学化学与分子工程学院教授，博士生导师。

主要从事计算化学和理论催化研究，聚焦于复杂催化体系的机理解析与材料理性设计。以第一性原理计算、多尺度模拟及人工智能方法为核心，发展催化活性预测新理论与方法学，建立结构-性能关系，推动水分解制氢、碳基分子转化等能源/环境体系催化材料的优化调控和理论预测。发表SCI论文180余篇，以第一/通讯作者在Nat. Catal., Nat. Commun., J. Am. Chem. Soc., Angew. Chem. Int. Ed., Adv. Mater., Chem, Matter, Acc. Chem. Res., JACS Au, Chem. Sci., Nano Lett., ACS Nano., ACS Catal., J. Catal. 等专业期刊发表论文120余篇；其中IF>10论文55篇，引用11000余次。授权软件著作权5项，申请算法发明专利11项（已授权3项）。受邀在国内外学术会议上做主旨或邀请报告50余次。。

教育及工作经历：

2001.09 - 2005.07 华东理工大学，应用化学，本科。

2005.09 - 2012.02 华东理工大学，工业催化，硕博连读。

2008.09 - 2010.09 英国贝尔法斯特女王大学，物理化学，国家公派联合培养博士。

2010.10 - 2011.10 华东理工大学优秀博士学位论文培育计划。

2012/02 - 2017/08 华东理工大学，计算化学中心/工业催化研究所，副教授。

2017/09 - 至今华东理工大学，计算化学中心/工业催化研究所，教授，博士生导师。

学术兼职：

1、Chinese Chemical Letter青年编委。

2、Frontier in Carbon-based Materials评审编委等。

发明专利：

[1] 魏呵呵，王海丰，张宇，黄文文，一种钒掺杂氧化钌PEM电解水阳极OER催化剂制备法，专利号：CN202511316716.7，2025.09.16

[2] 陈建富，陈烨，陈成，来壮壮，周敏，任冠华，刘颖，胡培君，王海丰，一种固体材料体相相变最优原子/分子匹配及路径搜寻方法与装置，专利号：CN202511198556.0，2025.08.26

[3] 王海丰，陈成，吴寅恺，刘丹，张金阳，基于粒子群优化的启发式多齿吸附构型生成方法和设备，专利号：ZL202411599728.0（授权），2025.10.14（授权日）

[4] 王海丰，袁海洋，杨海翔，杨化桂，李文婧，朱辰，陈建富，一种基于焓变打分算法和微观动力学引导的催化反应机制提取方法，专利号：CN202410686128.1，2024.05.30

[5] 刘晓晖，马宝润，王艳芹，王海丰，熊丹凤，王心如，郭勇，逆水煤气反应的催化剂、制备方法及应用，专利号：CN202410307884.9，2024.03.18

[6] 陈建富，李傲然，周敏，来壮壮，袁海洋，胡培君，王海丰，气相分子能量理论计算校正方法、装置及介质，专利号：CN202410261700.X，2024.03.07

[7] 陈建富，董春光，来壮壮，王海丰，胡培君，一种固体材料表面重构路径的最优原子匹配搜寻方法，专利号：CN202311697970.7，2023.12.12

[8] 王海丰，袁海洋，楼振鑫，杨化桂，刘鹏飞，李文婧，陈成，一种催化材料和反应路径自动化计算的方法，专利号：ZL202311415511.5（授权），2025.08.29（授权日）

[9] 王海丰，陈建富，来壮壮，胡培君，一种基于时间积分和牛顿法自动联用高效求解稳态微观动力学方程组的方法，专利号：ZL202010190960.4（授权），2023.06.16（授权日）

[10] 王海丰，周川，陈建富，胡培君，一种基于基因算法的表面催化反应中催化剂的设计方法，专利号：ZL201911286938.3（授权），2023.05.02（授权日）

[11] 龚学庆，丁攀，卢冠忠，胡培君，王海丰，曹宵鸣，郭杨龙，郭耘，王艳芹，王筠松，一种测量晶体表面结构之间距离的方法，专利号：CN201510245731.7，2015.05.15

出版专著：

[1] Computational Simulation of Trapped Charge Carriers in TiO₂ and Their Impacts on Photocatalytic Water Splitting

Dong Wang; Fei Li; Jian-Fu Chen; Hai Feng Wang; Xiao Ming Cao; Peijun Hu; Xueqing Gong*

Computational Photocatalysis: Modeling of Photophysics and Photochemistry at Interfaces , ACS Symposium SeriesVol. 1331, 67-100, United States, 2019.

[2] Computational Simulation of Rare Earth Catalysis

Gong Xue-Qing; Yin Li-Li; Zhang Jie; Wang, Hai-Feng; Cao Xiao-Ming; Lu Guanzhong; Hu Peijun

Catalysis and Kinetics: Molecular Level Considerations , Guy B. Martin, Burlington: Academic Press , 1-60, 2014-01-13.

发表英文论文：

[1] Lai Z., Xiong D., Hu P., Chen J.*, Wang H.* The Kinetic Basis of Bifunctional OX–ZEO Catalysts for Syngas Conversion to Light Olefins. Nature Catalysis, 2026. https://doi.org/10.1038/s41929-026-01546-3

[2] Liu, Y., Zhou, M., Ren, G., Hu, P., Wang, H.* Disentangling the Activity-Charge Coupling in Cocatalyst-Semiconductor Heterojunctions for Optimized Oxygen Evolution. Energy & Environmental Science, 2026. https://doi.org/10.1039/D6EE00362A

[3] Shi, Y., Liu, Y., Dong, H., Fu, G., Zhou, H., Wang, H.*, Wang, X.*, Yao, Y. F.* Operando nuclear magnetic resonance decodes alkali-tuned proton-electron relay boosting CO₂-to-formate conversion. Nature Communications. 2026. https://doi.org/10.1038/s41467-026-68604-z

[4] Chen, D., Xiong, D., Wang, H.* Dynamic Potassium Segregation Drives Cu2+→ Cu+ Transition and Redefines Alkali-Metal Promotion in Selective Propylene Epoxidation. 2026, JACS Au, 6(4), 2580-2590.

[5] Pei, J., Xu, G., Wang, L., Wanga, A., Dai, Q., Zhan, W., Guo, Y., Wang, H.*, Tang, X.*, Guo Y.* Ce–NiO catalyst for efficient catalytic decomposition of ozone in high humidity environments. 2026, Catalysis Science & Technology, 16(5), 1779-1789.

[6] Fu, H. Q., Zhou, M., Yu, T., Yang, Y., Sun, J. W., Bedford, N. M., Wang, L., Liu, Porun., Chen, L., Wang H.*, Yang, H.*, Zhao, H. Concurrently Maximize CO₂RR and Minimize HER: A Dual Catalytic Active Site Approach for Ampere‐Level CO₂‐ o‐CO Electrolysis. Angewandte Chemie, 2026, 138(6), e21247.

[7] Pei, J., Xu, G., Yang, L., Tang, J., Wang, L., Wang, A., Dai, Q., Zhan, W., Guo, Y., Wang, H.*, Guo, Y.*, Tang X.* The electron transfer enhances ozone decomposition in PN heterojunction catalysts. Applied Surface Science, 2025, 164534.

[8] Chen, W., Qian, G., Wang, H.*, Chen, D.*, Zhou, X., Yuan, W., Duan, X.* Rationalizing the d-Band Model from Theory to Practice in Catalyst Design. Journal of the American Chemical Society, 2025, 147(51), 46729-46744.

[9] Lai, Z., Chen, J., Hu, P., Wang, H*. From mechanism to material: enabling rational design of heterogeneous catalysts through microkinetic modeling. Scientia sinica Chimica, 2025, 56(1), 255-273.

[10] Liu Y, Hu P, Wang H.* Computationally revisiting pH-and ligand-dependence of Fenton reaction selectivity and activity in aqueous solution[J]. Physical Chemistry Chemical Physics, 2025, 27(24): 12929-12937.

[11] Liu, Y., Zhang, J., Jin, J., Liu, H., Ren, G., Hu, P.*, Wang, H.* Insight into photocatalytic CO 2 reduction on TiO₂-supported Cu nanorods: a DFT study on the reaction mechanism and selectivity. Physical Chemistry Chemical Physics, 2025, 27(5), 2536-2544.

[12] Liu, Y., Wu, Y., Wang, H.*, Yuan, H.* Resolving the activity and selectivity trends for NH 3-SCR on metal oxides by microkinetic simulation. Chemical Communications, 2025, 61(49), 8891-8894.

[13] Wu, Y., Wang, H.* Cone-Shaped Constrained Quasi-Newton Method: Efficient and Robust Single-Ended Transition State Optimization Algorithm. Journal of Chemical Theory and Computation, 2025, 21(18), 9054-9065.

[14] Li, W., Chen, D., Lou, Z., Yuan, H.*, Fu, X., Lin, H. Y., Lin, M., Hou, Y.*, Qi, H., Liu, P., Yang, H.*, Wang, H.* Inhibiting overoxidation of dynamically evolved RuO₂ to achieve a win–win in activity–stability for acidic water electrolysis. Journal of the American Chemical Society, 2025, 147(12), 10446-10458.

[15] Yuan, H., Zhu, C., Hou, Y., Yang, H. G., Wang, H.* Optimizing the Lattice Nitrogen Coordination to Break the Performance Limitation of Metal Nitrides for Electrocatalytic Nitrogen Reduction. JACS Au, 2024, 4(8), 3038-3048.

[16] Xu, B. B., Liu, Y., Liu, Y., You, X., Zhou, H., Xu, Y. N., Liu, P.*, Wang, H.*, Yang, H. Wang, X.*, Yao, Y. Operando electrochemical NMR spectroscopy reveals a water-assisted formate formation mechanism. Chem, 2024, 10(10), 3114-3130.

[17] Ren, G., Zhou, M., Wang, H.* Weakened interfacial hydrogen bond connectivity drives selective photocatalytic water oxidation toward H₂O₂ at water/brookite-TiO₂ interface. Journal of the American Chemical Society, 2024, 146(9), 6084-6093.

[18] Ren, G., Zhou, M., Hu, P., Chen, J. F., Wang, H.* Bubble-water/catalyst triphase interface microenvironment accelerates photocatalytic OER via optimizing semi-hydrophobic OH radical. Nature communications, 2024, 15(1), 2346.

[19] Feng, S., Wang, L., Tian, L., Liu, Y., Hu, K.*, Xu, H.*, Wang, H.*, Hua, J.* Leveraging phenazine and dihydrophenazine redox dynamics in conjugated microporous polymers for high-efficiency overall photosynthesis of hydrogen peroxide. Chemical Science, 2024, 15, 11972-11980.

[20] Zhou, M., Chen, D., Liu, Y., Wang, H.* Stretching vibration driven adiabatic transfer kinetics for photoexcited hole transfer from semiconductor to adsorbate. Nature Communications, 2024, 15(1), 8744.

[21] Dong, C., Lai, Z., Wang, H.* Design of MoS 2 edge-anchored single-atom catalysts for propane dehydrogenation driven by DFT and microkinetic modeling. Physical Chemistry Chemical Physics, 2024, 26(6), 5303-5310.

[22] Zhou, C., Chen, C., Hu, P., & Wang, H.* Topology-determined structural genes enable data-driven discovery and intelligent design of potential metal oxides for inert C–H bond activation. Journal of the American Chemical Society, 2023, 145(40), 21897-21903.

[23] Lu, S. M., Chen, J. F.*, Wang, H. F.*, Hu, P., Long, Y. T.* Mass transport and electron transfer at the electrochemical-confined interface. The Journal of Physical Chemistry Letters, 2023, 14(5), 1113-1123.

[24] Wu, J., Chen, J., Wang, H.* Phase transition kinetics of MAPbI3 for tetragonal-to-orthorhombic evolution. JACS Au, 2023, 3(4), 1205-1212.

[25] Wu, J., Hu, P., Wang, H.* Aqueous growth of titania subnanoparticles: an understanding of the ultrasmall visible-light-absorbing unit of (TiO₂) 8 (H₂O) 16. Physical Chemistry Chemical Physics, 2023, 25(37), 25264-25272.

[26] Wu, J., Chen, D., Chen, J., Wang, H.* Structural and composition evolution of palladium catalyst for CO oxidation under steady-state reaction conditions. The Journal of Physical Chemistry C, 2023, 127(13), 6262-6270.

[27] Lai, Z., Wang, H.* General rules of active zone on the three-dimensional volcano surface enables rapid location of efficient catalyst. Journal of Catalysis, 2023, 417, 453-461.

[28] Jia, M., Chen, J., Wang, H.* (2× 1) reconstruction mechanism of rutile TiO₂ (011) surface. Acs Nano, 2023, 17(4), 3549-3556.

[29] Chen, J., Jia, M., Mao, Y., Hu, P., Wang, H.* Diffusion coupling kinetics in multisite catalysis: a microkinetic framework. ACS Catalysis, 2023, 13(5), 2937-2947.

[30] Zhou, M., Wang, H. F.* Insight into the photoexcitation effect on the catalytic activation of H2 and CH bonds on TiO₂ (110) surface. Chinese Chemical Letters, 2022, 33(10), 4705-4709.

[31] Li, W. J., Lou, Z. X., Yuan, H. Y.*, Yang, H. G., Wang, H. F.* Oriented design of triple atom catalysts for electrocatalytic nitrogen reduction with the genetic-algorithm-based global optimization method driven by first principles calculations. Journal of Materials Chemistry A, 2022, 10(30), 16106-16114.

[32] Xie, W., Xu, J., Chen, J.*, Wang, H.*, & Hu, P.* Achieving theory–experiment parity for activity and selectivity in heterogeneous catalysis using microkinetic modeling. Accounts of chemical research, 2022, 55(9), 1237-1248.

[33] Yuan, H. Y., Sun, N., Chen, J., Yang, H. G., Hu, P., Wang, H.* Activity self-optimization steered by dynamically evolved Fe3+@ Fe2+ double-center on Fe2O3 catalyst for NH₃-SCR. JACS Au, 2022, 2(10), 2352-2358.

[34] Lou, Z., Li, W., Yuan, H.*, Hou, Y., Yang, H., Wang, H.* Structural rule of N-coordinated single-atom catalysts for electrochemical CO₂ reduction. Journal of Materials Chemistry A, 2022, 10(7), 3585-3594.

[35] Fu, H. Q., Zhou, M., Liu, P. F., Liu, P., Yin, H., Sun, K. Z., Yang, H.,* Al-Mamun, M., Hu, P., Wang, H.,* Zhao H.* Hydrogen spillover-bridged Volmer/Tafel processes enabling ampere-level current density alkaline hydrogen evolution reaction under low overpotential. Journal of the American Chemical Society, 2022, 144(13), 6028-6039.

[36] Zhang, Xin Yu; Li, Wen Jing; Wu, Xue Feng; Liu, Yuan Wei; Chen, Jiacheng; Zhu, Minhui; Yuan, Hai Yang*; Dai, Sheng; Wang, Hai Feng; Jiang, Zheng; Liu, Peng Fei*; Yang, Hua Gui*.Selective methane electrosynthesis enabled by a hydrophobic carbon coated copper core-shell architecture.Energy & Environmental Science. 2022, 15, 234-243.

[37] Zhou, M., Wang, H.* Optimally selecting photo-and electrocatalysis to facilitate CH₄ activation on TiO₂ (110) surface: localized photoexcitation versus global electric-field polarization. JACS Au, 2021, 2(1), 188-196.

[38] Lai Z.; Sun N.; Jin J.; Chen J., Wang H.*, Hu. P.* Resolving the Intricate Mechanism and Selectivity of Syngas Conversion on Reduced ZnCr₂Ox: A Quantitative Study from DFT and Microkinetic Simulations.ACS Catalysis, 2021, 11(21): 12977-12988.

[39] Chen, Dingming; Lai, Zhuangzhuang; Zhang, Jiawei; Chen, J.ianfu; Hu, Peijun; Wang, Haifeng*.Gold Segregation Improves Electrocatalytic Activity of Icosahedron Au@Pt Nanocluster: Insights from Machine Learning(dagger).Chinese Journal of Chemistry, 2021, 39(11): 3029-3036.

[40] Zhou C.; Hu P.; Wang H.*Resolving the Two-Track Scaling Trend for Adsorbates on Rutile-Type Metal Oxides: New Descriptors for Adsorption Energies.Journal of Physical Chemistry C, 2021, 125(42): 23162-23168.

[41] Wen, Chun Fang; Zhou, Min; Liu, Peng Fei*; Liu, Yuanwei; Wu, Xuefeng; Mao, Fangxin; Dai, Sheng; Xu, Beibei; Wang, Xue Lu; Jiang, Zheng; Hu, P.; Yang, Shuang; Wang, Hai Feng*; Yang, Hua Gui*.Highly Ethylene-Selective Electrocatalytic CO₂ Reduction Enabled by Isolated Cu-S Motifs in Metal-Organic Framework Based Precatalysts.Angewandte Chemie International Edition. 2021, 60,2 – 10.

[42] Liu, Yuanwei; Wang, Li Jie; Zhang, Hao; Yuan, Hai Yang; Zhang, Qinghua; Gu, Lin; Wang, Hai Feng; Hu, P.; Liu, Peng Fei*; Jiang, Zheng*; Yang, Hua Gui*.Boosting Photocatalytic Water Oxidation Over Bifunctional Rh-0-Rh3+ Sites.Angewandte Chemie International Edition, 2021, 60(42): 22761-22768.

[43] Chen, Manyu; Xia, Jie; Li, Huan; Zhao, Xiuge; Peng, Qingpo; Wang, Jiajia; Gong, Honghui; Dai, Sheng*; An, Pengfei*; Wang, Haifeng*; Hou, Zhenshan*.A Cationic Ru(II) Complex Intercalated into Zirconium Phosphate Layers Catalyzes Selective Hydrogenation via Heterolytic Hydrogen Activation.ChemCatChem, 2021, 13(17): 3801-3814.

[44] Zhou, Chuan; Zhao, Jia Yue; Liu, Peng Fei; Chen, Jianfu; Dai, Sheng; Yang, Hua Gui; Hu, P.; Wang, Haifeng*.Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloysChemical Science, 2021, 12(31): 10634-10642.

[45] Lu, Si-Min; Chen, Jian-Fu; Peng, Yue-Yi; Ma, Wei; Ma, Hui; Wang, Hai-Feng; Hu, Peijun; Long, Yi-Tao*.Understanding the Dynamic Potential Distribution at the Electrode Interface by Stochastic Collision Electrochemistry.Journal of the American Chemical Society, 2021, 143(32): 12428-12432.

[46] Chai G.; Pan S.; Guo Y.; Zhan W.; Wang L.; Guo Y.; Wang H.Insight into the Surface-Tuned Activity and Cl₂/HCl Selectivity in the Catalytic Oxidation of Vinyl Chloride over Co3O4(110) versus (001): A DFT Study.Journal of Physical Chemistry C, 2021, 125(31): 16975-16983.

[47] Zhang Z.; Zhou M.; Chen Y.; Liu S.; Wang H.; Zhang J.; Ji S.; Wang D.; Li Y.Pd single-atom monolithic catalyst: Functional 3D structure and unique chemical selectivity in hydrogenation reaction.Science China-Materials, 2021, 64(8): 1919-1929.

[48] Xu, Bei-Bei; Zhou, Min; Ye, Man; Yang, Ling-Yun; Wang, Hai-Feng*; Wang, Xue Lu*; Yao, Ye-Feng*.Cooperative Motion in Water-Methanol Clusters Controls the Reaction Rates of Heterogeneous Photocatalytic Reactions.Journal of the American Chemical Society, 2021, 143(29): 10940-10947.

[49] Yuan, Haiyang; Yang, Huagui; Hu, P.; Wang, Haifeng*.Origin of Water-Induced Deactivation of MnO₂-Based Catalyst for Room-Temperature NO Oxidation: A First-Principles Microkinetic Study.ACS Catalysis, 2021, 11(12): 6835-6845.

[50] Zhang, Binghu; Chen, Jianfu; Wu, Guisheng; Guo, Yun; Wang, Haifeng*.Revealing the boosting role of NO for soot combustion over CeO₂(111): A first-principles microkinetic modeling.Molecular Catalysis, 2021, 509: 111582.

[51] Peng, Chao; Chen, Jianfu; Hu, Peijun; Wang, Haifeng*.Molecular Adsorption Kinetics: Nonlinear Entropy-Enthalpy Loss Quantified by Constrained AIMD and Insights into the Adsorption-Site Determination on Metal Oxides.Journal of Physical Chemistry C, 2021, 125(20): 10974-10982.

[52] Yaxuan Jing; Yanqin Wang*; Shinya Furukawa; Jie Xia; Chengyang Sun; Max J. Hulsey; Haifeng Wang; Yong Guo; Xiaohui Liu; Ning Yan*.Towards the Circular Economy: Converting Aromatic Plastic Waste Back to Arenes over a Ru/Nb₂O₅Catalyst.Angewandte Chemie International Edition, 2021, 133(10): 5527-5535.

[53] Chen, Jianfu; Jia, Menglei; Hu, Peijun; Wang, Haifeng*.CATKINAS: A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening.Journal of Computational Chemistry, 2021, 42(5): 379-391.

[54] Lin Dong; Jie Xia; Yong Guo*; Xiaohui Liu; Haifeng Wang*; Yanqin Wang.Mechanisms of C-aromatic-C bonds cleavage in lignin over NbOx-supported Ru catalyst.Journal of Catalysis, 2021, 394(/): 94-103.

[55] Wang, Chao; Yuan, Haiyang; Lu, Guanzhong; Wang, Haifeng*.Oxygen vacancies and alkaline metal boost CeO₂ catalyst for enhanced soot combustion activity: A first-principles evidence.Applied Catalysis B: Environmental , 2021, 281: 119468.

[56] Menglei Jia#; Jianfu Chen#; Zhuangzhuang Lai; P. Hu; Haifeng Wang*.SSIA: A sensitivity-supervised interlock algorithm for high-performance microkinetic solving.Journal of Chemical Physics, 2021, 154(/): 024108.

[57] Chuan Zhou#; Haiyang Yuan#; P. Hu; Haifeng Wang*.A general doping rule: rational design of Ir-doped catalysts for the oxygen evolution reaction.Chemical communications, 2020, 56(96): 15201-15204.

[58] Qiao, Wen-Cheng; Wu, Jiawei; Zhang, Ran; Ou-Yang, Wei; Chen, Xiaohong; Yang, Guang; Chen, Qun; Wang, Xue Lu*; Wang, Hai Feng*; Yao, Ye-Feng*.In situ NMR Investigation of the Photoresponse of Perovskite Crystal.Matter, 2020, 3(6): 2042-2054.

[59] Chen, Wu-Hua*; Xiong, Jin-Hua; Teng, Xue; Mi, Jin-Xiao; Hu, Zhi-Biao; Wang, Haifeng*; Chen, Zuofeng*.A novel heterogeneous Co(II)-Fenton-like catalyst for efficient photodegradation by visible light over extended pH.Science China Chemistry, 2020, 63(12): 1825-1836.

[60] Zhang, Longsheng; Yuan, Haiyang; Wang, Liping; Zhang, Hui; Zang, Yijing; Tian, Yao; Wen, Yunzhou; Ni, Fenglou; Song, Hao; Wang, Haifeng; Zhang, Bo; Peng, Huisheng.The critical role of electrochemically activated adsorbates in neutral OER.Science China-Materials, 2020, 63(12): 2509-2516.

[61] Song, Xiaojie; Liu, Xiaohui*; Wang, Haifeng; Guo, Yong; Wang, Yanqin*.Improved Performance of Nickel Boride by Phosphorus Doping as an Efficient Electrocatalyst for the Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid.Industrial & Engineering Chemistry Research, 2020, 59(39): 17348-17356.

[62] Gong, Honghui; Zhou, Chuan; Cui, Yan; Dai, Sheng; Zhao, Xiuge; Luo, Ruihan; An, Pengfei; Li, Huan; Wang, Haifeng; Hou, Zhenshan.Direct Transformation of Glycerol to Propanal using Zirconium Phosphate-Supported Bimetallic Catalysts.Chemsuschem, 2020, 13(18): 4954-4966.

[63] Zhang, Jiawei; Hu, Peijun; Wang, Haifeng.Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction.Journal of Physical Chemistry C, 2020, 124(19): 10483-10494.

[64] Xu, Bei-Bei; Zhou, Min; Zhang, Ran; Ye, Man; Yang, Ling-Yun; Huang, Rong; Wang, Hai Feng*; Wang, Xue Lu*; Yao, Ye-Feng*.Solvent Water Controls Photocatalytic Methanol Reforming.Journal of Physical Chemistry Letters, 2020, 11(9): 3738-3744.

[65] Hui Ma#; Jian-Fu Chen#; Hai Feng Wang; Peijun Hu; Wei Ma*; Yi-Tao Long.Exploring dynamic interactions of single nanoparticles at interfaces for surface-confined.electrochemical behavior and size measurement.Nature Communications, 2020, 11: 2307.

[66] Jiawei Zhang; Jianfu Chen; Peijun Hu; Hai Feng Wang*.Identifying the composition and atomic distribution of Pt-Au bimetallic nanoparticle with machine learning and genetic algorithm.Chinese Chemical Letters, 2020, 31(3): 890-896.

[67] Chuan Zhou; Binghu Zhang; P. Hu; Hai Feng Wang*.An effective structural descriptor to quantify the reactivity of lattice oxygen in CeO₂ subnano-clusters.Physical Chemistry Chemical Physics, 2020, 22(3): 1721-1726.

[68] Ji Xuan-Xuan; Wang Hai-Feng*; Hu Pei-Jun.First principles study of Fenton reaction catalyzed by FeOCl: reaction mechanism and location of active site.Rare Metals, 2019, 38(8): 783-792.

[69] Jianfu Chen; Yu Mao; Haifeng Wang*; Peijun Hu*.A Simple Method To Locate the Optimal Adsorption Energy for the Best Catalysts Directly.ACS Catalysis, 2019, 9: 2633-2638.

[70] Jiamin Jin; Jianfu Chen; Haifeng Wang*; Peijun Hu.Insight into room-temperature catalytic oxidation of NO by CrO₂(110): A DFT study.Chinese Chemical Letters, 2019, 30(3): 618-623.

[71] Guo Chenxi; Wang Ziyun; Wang Dong; Wang Hai-Feng*; Hu P.*.First-Principles Determination of CO Adsorption and Desorption on Pt(111) in the Free Energy Landscape.Journal of Physical Chemistry C, 2018, 122(37): 21478-21483.

[72] Jin Jiamin; Sun Ningling; Hu Wende; Yuan Haiyang; Wang Haifeng*; Hu Peijun*.Insight into Room-Temperature Catalytic Oxidation of Nitric oxide by Cr₂O₃: A DFT Study.ACS Catalysis, 2018, 8(6): 5415-5424.

[73] Wang Yu Lei; Jin Jia Min; Li Yu Hang; Wang Xue Lu; Zhang Bo; Gong Xiwen; Wang Hai Feng; Chen Ai Ping; Zheng Li Rong; Hu P.; Yang Hua Gui*.Ce_0.3Zr_0.7O_1.88NO_0.12 solid solution as a stable photocatalyst for visible light driven water splitting.Applied Catalysis B: Environmental , 2018, 224: 733-739.

[74] Yang Mingxia; Yuan Haiyang; Wang Haifeng*; Hu P.*Insights into the selective catalytic reduction of NO by NH₃ over Mn₃O₄110): a DFT study coupled with microkinetic analysis.Science China Chemistry, 2018, 61(4): 457-467.

[75] Wang Jinglin; Wang Haifeng*; Hu P.*Theoretical insight into methanol steam reforming on indium oxide with different coordination environments.Science China Chemistry, 2018, 61(3): 336-343.

[76] Song Heli; Zhang Jing; Jin Jiamin; Wang Haifeng; Xie Yongshu*.Porphyrin sensitizers with modified indoline donors for dye-sensitized solar cells.Journal of Materials Chemistry C, 2018, 6(15): 3927-3936.

[77] Wang Dong; Sheng Tian; Chen Jianfu; Wang Hai-Feng*; Hu P.*.Identifying the key obstacle in photocatalytic oxygen evolution on rutile TiO₂.Nature Catalysis, 2018, 1(4): 291-299.

[78] Ma Wenbao; Yuan Haiyang; Wang Haifeng*; Zhou Qingqing; Kong Kang; Li Difan; Yao Yefeng; Hou Zhenshan*.Identifying catalytically active mononuclear peroxoniobate anion of ionic liquids in the epoxidation of olefins.ACS Catalysis, 2018, 8(5): 4645-4659.

[79] Sun Mengqing; Xia Jie; Wang Haifeng; Liu Xiaohui*; Xia Qineng; Wang Yanqin.An efficient NixZryO catalyst for hydrogenation of bio-derived methyl levulinate to Γ-valerolactone in water under low hydrogen pressure.Applied Catalysis B: Environmental , 2018, 227: 488-498.

[80] Yuan Haiyang; Sun Ningning; Chen Jianfu; Jin Jiamin; Wang Haifeng*; Hu Peijun.Insight into the NH3-Assisted Selective Catalytic Reduction of NO on β-MnO2(110): Reaction Mechanism, Activity Descriptor, and Evolution from a Pristine State to a Steady State.ACS Catalysis, 2018, 8(10): 9269-9279.

[81] Yuan Haiyang; Chen Jianfu; Wang Haifeng*; Hu Peijun.Activity Trend for Low-Concentration NO Oxidation at Room Temperature on Rutile-Type Metal Oxides.ACS Catalysis, 2018, 8(11): 10864-10870.

[82] Yuan Haiyang; Chen Jianfu; Guo Yanglong; Wang Haifeng*; Hu P.*.Insight into the Superior Catalytic Activity of MnO₂ for Low-Content NO Oxidation at Room Temperature.Journal of Physical Chemistry C, 2018, 122(44): 25365-25373.

[83] Peng Chao; Chen Jianfu; Wang Haifeng*; Hu P.*.First-Principles Insight into the Degradation Mechanism of CH₃NH₃PbI3Perovskite: Light-Induced Defect Formation and Water Dissociation.Journal of Physical Chemistry C, 2018, 122(48): 27340-27349.

[84] Zhang Le; Mao Fangxin; Zheng Li Rong; Wang Hai Feng*; Yang Xiao Hua*; Yang Hua Gui*.Tuning Metal Catalyst with Metal-C3N4Interaction for Efficient CO2 Electroreduction.ACS Catalysis, 2018, 8(12): 11035-11041.

[85] Mao Yu; Wang Hai-Feng*; Hu P.*.Theory and applications of surface micro-kinetics in the rational design of catalysts using density functional theory calculations.Wiley Interdisciplinary Reviews-Computational Molecular Science, 2017, 7(6): e1321.doi: 10.1002/wcms.1321. (IF:14.0)

[86] Peng Chao; Wang Jinglin; Wang Haifeng*; Hu P.*.Unique Trapped Dimer State of the Photogenerated Hole in Hybrid Orthorhombic CH₃NH₃Pb₁₃ Perovskite: Identification, Origin, and Implications.Nano Letters, 2017, 17(12): 7724-7730. (IF:12.7)

[87] Dai Yimeng; Chen Zongjia; Guo Yanglong; Lu Guanzhong; Zhao Yifang; Wang Haifeng*; Hu P.*.Significant enhancement of the selectivity of propylene epoxidation for propylene oxide: a molecular oxygen mechanism.Physical Chemistry Chemical Physics, 2017, 19(36): 25129-25139.

[88] Peng Chao; Reid Glenn; Wang Haifeng; Hu P.*.Perspective: Photocatalytic reduction of CO₂ to solar fuels over semiconductors.Journal of Chemical Physics, 2017, 147(3): 030901.

[89] Zhan Wangcheng; Wang Jinglin; Wang Haifeng; Zhang Jinshui; Liu Xiaofei; Zhang Pengfei; Chi Miaofang; Guo Yanglong; Guo Yun; Lu Guanzhong; Sun Shouheng; Dai Sheng*; Zhu Huiyuan*.Crystal Structural Effect of AuCu Alloy Nanoparticles on Catalytic CO Oxidation.Journal of the American Chemical Society, 2017, 139(26): 8846-8854.

[90] Chen Zongjia; Mao Yu; Chen Jianfu; Wang Haifeng*; Li Yadong*; Hu P.*.Understanding the Dual Active Sites of the FeO/Pt(111) Interface and Reaction Kinetics: Density Functional Theory Study on Methanol Oxidation to Formaldehyde.ACS Catalysis, 2017, 7(7): 4281-4290. (IF: 10.6)

[91] Gengnan Li; Liang Li; Haiyang Yuan; Haifeng Wang; Huarong Zeng; Jianlin Shi.Alkali-assisted mild aqueous exfoliation for single-layered and structure-preserved graphitic carbon nitride nanosheets.Journal of Colloid and Interface Science, 2017, 495: 19-26.

[92] Wu Wenjun; Xiang Huaide; Fan Wei; Wang Jinglin; Wang Haifeng; Hua Xin; Wang Zhaohui; Long Yitao; Tian He; Zhu Wei-Hong*.Cosensitized Porphyrin System for High-Performance Solar Cells with TOF-SIMS Analysis.ACS Applied Materials & Interfaces, 2017, 9(19): 16081-16090. (IF: 10.6)

[93] Jiawei Zhang; Chao Peng; Haifeng Wang*; Peijun Hu*.Identifying the Role of Photogenerated Holes in Photocatalytic Methanol Dissociation on Rutile TiO₂(110).ACS Catalysis, 2017, 7(4): 2374-2380.

[94] Ma Wei; Ma Hui; Chen Jian-Fu; Peng Yue-Yi; Yang Zhe-Yao; Wang Hai-Feng; Ying Yi-Lun; Tian He*; Long Yi-Tao*.Tracking motion trajectories of individual nanoparticles using time-resolved current traces.Chemical Science, 2017, 8(3): 1854-1861.

[95] Mao, Yu; Wang, Ziyun; Wang, Hai-Feng*; Hu, P.*.Understanding Catalytic Reactions over Zeolites: A Density Functional Theory Study of Selective Catalytic Reduction of NOx by NH3 over Cu-SAPO-34.ACS Catalysis, 2016, 6(11): 7882-7891. (IF: 10.6)

[96] Chen, Jian-Fu; Mao, Yu; Wang, Hai-Feng*; Hu, P.*.Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis.ACS Catalysis, 2016, 6(10): 7078-7087. (IF: 10.6)

[97] Chen, Jian-Fu; Mao, Yu; Wang, Hai-Feng*; Hu, P.*.Theoretical Study of Heteroatom Doping in Tuning the Catalytic Activity of Graphene for Triiodide Reduction.ACS Catalysis, 2016, 6(10): 6804-6813. (IF: 10.6)

[98] Wang, Hai-Feng; Wang, Dong; Liu, Xiaohui; Guo, Yang-Long; Lu, Guan-Zhong*; Hu, Peijun*.Unexpected C-C Bond Cleavage Mechanism in Ethylene Combustion at Low Temperature: Origin and Implications.ACS Catalysis, 2016, 6(8): 5393-5398. (IF: 10.6)

[99] Peng, Chao; Wang, Haifeng*; Hu, P.*.Theoretical insights into how the first C-C bond forms in the methanol-to-olefin process catalysed by HSAPO-34.Physical Chemistry Chemical Physics, 2016, 18(21): 14495-14502.

[100] Chen, Chen; Yuan, Haiyang; Wang, Haifeng*; Yao, Yefeng; Ma, Wenbao; Chen, Jizhong; Hou, Zhenshan*.Highly Efficient Epoxidation of Allylic Alcohols with Hydrogen Peroxide Catalyzed by Peroxoniobate-Based Ionic Liquids.ACS Catalysis, 2016, 6(5): 3354-3364. (IF: 10.6)

[101] Xia Qineng#; Chen Zongjia#; Shao Yi; Gong Xueqing; Wang, Hai-Feng*; Liu Xiaohui; Parker Stewart F.; Han Xue; Yang Sihai*; Wang Yanqin*.Direct hydrodeoxygenation of raw woody biomass into liquid alkanes.Nature Communications 2016, doi: 10.1038/ncomms11162 , 2016, 7: 11162. (IF:12.1; ESI highly cited paper)

[102] Dong Wang; Jun Jiang; Wang, Hai-Feng*; Peijun Hu*.Revealing the Volcano-Shaped Activity Trend of Triiodide ReductionReaction: A DFT Study Coupled with Microkinetic Analysis.ACS Catalysis, 2015, 6(2): 733-741. (IF: 10.6)

[103] Wang Lulu; Al-Mamun Mohammad; Liu Porun; Wang Yun; Yang Hua Gui; Wang, Hai-Feng; Zhao Huijun*.The search forefficient electrocatalysts as counter electrode materials for dye-sensitizedsolar cells: mechanistic study, material screening and experimental validation.NPG Asia Materials, 2015, 7: 226.

[104] Qian Ling; Chen Jian Fu; Li Yu Hang; Wu Long; Wang Hai Feng; Chen Ai Ping; Hu P; Zheng Li Rong*; Yang Hua Gui.Orange Zinc Germanate with Metallic Ge-Ge Bonds as a Chromophore-Like Center for Visible-Light-Driven Water Splitting.Angewandte Chemie International Edition, 2015, 54(39): 11467-11471.

[105] Yu Mao; Jianfu Chen; Wang, Hai-Feng*; Peijun Hu.Catalyst screening: Refinement of the origin of the volcano curveand its implication in heterogeneous catalysis.Chinese Journal of Catalysis, 2015, 36(9): 1596-1605.

[106] Yu Hang Li; Peng Fei Liu; Lin Feng Pan; Wang, Hai-Feng*; Zhen Zhong Yang; Li Rong Zheng; P. Hu; Hui Jun Zhao; Lin Gu; Hua Gui Yang*.Local atomic structure modulations activate metaloxide as electrocatalyst for hydrogen evolution inacidic water.Nature Communications, 2015, 6: 8064. (IF:12.1)

[107] Yu Hang Li; Chao Peng; Shuang Yang; Wang, Hai-Feng; Hua Gui Yang*.Critical roles of co-catalysts for molecular hydrogen formationin photocatalysis.Journal of Catalysis, 2015, 330: 120-138.

[108] Jiang Hao; Ren Dayong; Wang Haifeng*; Hu Yanjie; Guo Shaojun*; Yuan Haiyang; Hu Peijun; Zhang Ling; Li Chunzhong*.2D Monolayer MoS₂-Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage.Advanced Materials, 2015, 27(24): 3687-3695 (IF: 19.8 ESI highly cited paper)

[109] Wang Ziyun; Wang Hai-Feng; Hu P.*.Possibility of Designing Catalysts beyond the Traditional Volcano Curve: A TheoreticalFramework for Multi-Phase Surfaces.Chemical Science, 2015, 6: 5703-5711.

[110] Hao, Jiang; Dayong, Ren; Haifeng, Wang; Yanjie, Hu; Shaojun, Guo; Haiyang, Yuan; Peijun, Hu; Ling, Zhang; Chunzhong, Li.Batteries: 2D Monolayer MoS₂ -Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage (Adv. Mater. 24/2015).Advanced Materials, 2015, 27(24): 3582-3582.

[111] Mao, Yu*; Wang, Hai-Feng; Hu, P..Theoretical Investigation of NH3-SCR Processes over Zeolites: A Review.International Journal of Quantum Chemistry, 2015, 115(10): 618-630.

[112] Zhang Yanhui; Wu Yanding; Wang, Hai-Feng; Guo Yun*; Wang Li*; Zhan Wangcheng; Guo Yanglong; Lu Guanzhong.The effects of the presence of metal Fe in the CO oxidation over Ir/FeOx catalyst.Catalysis Communications, 2015, 61: 83-87.

[113] Dong Wang; Wang, Hai-Feng*; P. Hu*.Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO₂(110) in photooxidation using density functional theory calculations with hybrid functional.Physical Chemistry Chemical Physics (Cover), 2015, 17: 1549-1555.

[114] Zhang, Yanhui; Cai, Yafeng; Guo, Yun*; Wang, Hai-Feng; Wang, Li*; Lou, Yang; Guo, Yanglong; Lu, Guanzhong; Wang, Yanqing.The effects of the Pd chemical state on the activity of Pd/Al₂O₃ catalysts in CO oxidation.Catalysis Science & Technology, 2014, 4(11): 3973-3980.

[115] Li, Yibing; Wang, Hai-Feng; Zhang, Haimin*; Liu, Porun; Wang, Yun; Fang, Wenqi; Yang, Huagui; Li, Ying; Zhao, Huijun.A {0001} faceted single crystal NiS nanosheet electrocatalyst for dye-sensitised solar cells: sulfur-vacancy induced electrocatalytic activity.Chemical Communications, 2014, 50: 5569-5571.

[116] Xing, Jun#; Chen, Jian Fu#; Li, Yu Hang; Yuan, Wen Tao; Zhou, Ying; Zheng, Li Rong; Wang, Hai-Feng*; Hu, P.; Wang, Yun; Zhao, Hui Jun; Wang, Yong; Yang, Hua Gui*.Stable Isolated Metal Atoms as Active Sites for Photocatalytic Hydrogen Evolution.Chemistry - A European Journal (Cover), 2014, 20(8): 2138-2144.

[117] Yu, Hou; Zu Peng, Chen; Dong, Wang; Bo, Zhang; Shuang, Yang; Hai Feng, Wang; P., Hu; Hui Jun, Zhao; Hua Gui, Yang.Solar Cells: Highly Electrocatalytic Activity of RuO₂ Nanocrystals for Triiodide Reduction in Dye-Sensitized Solar Cells (Small 3/2014).Small, 2014, 10(3): 483-484. (IF: 8.6)

[118] Li, Changjiang; Zhang, Peng; Lv, Rui; Lu, Jianwei; Wang, Tuo; Wang, Shengping; Wang, Hai-Feng; Gong, Jinlong*.Selective Deposition of Ag3PO₄ on Monoclinic BiVO₄(040) for Highly Efficient Photocatalysis.Small, 2013, 9(23): 3951-3956.

[119] Zhang, Bo#; Zhang, Nan Nan#; Chen, Jian Fu#; Hou, Yu; Yang, Shuang; Guo, Jian Wei; Yang, Xiao Hua; Zhong, Ju Hua; Wang, Hai-Feng*; Hu, P.; Zhao, Hui Jun; Yang, Hua Gui*.Turning Indium Oxide into a Superior Electrocatalyst: Deterministic Heteroatoms.Scientific Reports, 2013, 3: 3109.

[120] Yang, Bo; Gong, Xue-Qing; Wang, Hai-Feng; Cao, Xiao-Ming*; Rooney, John J.; Hu, P.*.Evidence To Challenge the Universality of the Horiuti-Polanyi Mechanism for Hydrogenation in Heterogeneous Catalysis: Origin and Trend of the Preference of a Non-Horiuti-Polanyi Mechanism.Journal of the American Chemical Society, 2013, 135(40): 15244-15250.

[121] Xing, Jun#; Jiang, Hai Bo#; Chen, Jian Fu; Li, Yu Hang; Wu, Long; Yang, Shuang; Zheng, Li Rong; Wang, Hai-Feng*; Hu, P.; Zhao, Hui Jun; Yang, Hua Gui*.Active sites on hydrogen evolution photocatalyst.Journal of Materials Chemistry A (Cover), 2013, 1(48): 15258-15264.

[122] Wang, Xue Lu; Fang, Wen Qi; Wang, Hai-Feng; Zhang, Haimin; Zhao, Huijun; Yao, Yefeng*; Yang, Hua Gui*.Surface hydrogen bonding can enhance photocatalytic H2 evolution efficiency.Journal of Materials Chemistry A, 2013, 1(45): 14089-14096.

[123] Li, Yu Hang#; Xing, Jun#; Chen, Zong Jia; Li, Zhen; Tian, Feng; Zheng, Li Rong; Wang, Hai-Feng*; Hu, P.; Zhao, Hui Jun; Yang, Hua Gui*.Unidirectional suppression of hydrogen oxidation on oxidized platinum clusters.Nature Communications, 2013, 4: 2500. (IF:12.1)

[124] Hou, Yu#; Chen, Zu Peng#; Wang, Dong; Zhang, Bo; Yang, Shuang; Wang, Hai-Feng*; Hu, P.; Zhao, Hui Jun; Yang, Hua Gui*.Highly Electrocatalytic Activity of RuO₂ Nanocrystals for Triiodide Reduction in Dye-Sensitized Solar Cells.Small (Cover), 2013, 10(3): 484-492.

[125] Zhang, Bo#; Wang, Dong#; Hou, Yu; Yang, Shuang; Yang, Xiao Hua; Zhong, Ju Hua; Liu, Jian; Wang, Hai-Feng*; Hu, P.; Zhao, Hui Jun; Yang, Hua Gui*.Facet-Dependent Catalytic Activity of Platinum Nanocrystals for Triiodide Reduction in Dye-Sensitized Solar Cells.Scientific Reports, 2013, 3: 1836.

[126] Hou, Yu#; Wang, Dong#; Yang, Xiao Hua; Fang, Wen Qi; Zhang, Bo; Wang, Hai-Feng*; Lu, Guan Zhong; Hu, P.; Zhao, Hui Jun; Yang, Hua Gui*.Rational screening low-cost counter electrodes for dye-sensitized solar cells.Nature Communications (ESI hot paper; ESI Highly cited paper), 2013, 4: 1583. (IF:12.1; ESI highly cited paper; hot paper)

[127] Wang, Hai-Feng; Kavanagh, Richard; Guo, Yang-Long; Guo, Yun; Lu, Guanzhong*; Hu, P.*.Origin of extraordinarily high catalytic activity of Co3O4 and its morphological chemistry for CO oxidation at low temperature.Journal of Catalysis, 2012, 296: 110-119. (IF: 6.8)

[128] Wang, Hai-Feng; Li, Hui-Ying; Gong, Xue-Qing; Guo, Yang-Long; Lu, Guan-Zhong*; Hu, P.*.Oxygen vacancy formation in CeO₂ and Ce1-xZrxO₂ solid solutions: electron localization, electrostatic potential and structural relaxation.Physical Chemistry Chemical Physics, 2012, 14(48): 16521-16535.

[129] Wang, Hai-Feng; Kavanagh, Richard; Guo, Yang-Long; Guo, Yun; Lu, Guan-Zhong*; Hu, P.*.Structural Origin: Water Deactivates Metal Oxides to CO Oxidation and Promotes Low-Temperature CO Oxidation with Metals.Angewandte Chemie International Edition, 2012, 51(27): 6657-6661. (IF:12.0)

[130] Xing, Jun#; Wang, Hai-Feng#; Yang, Chen; Wang, Dong; Zhao, Hui Jun; Lu, Guan Zhong; Hu, P.; Yang, Hua Gui*.Ceria Foam with Atomically Thin Single-Crystal Walls.Angewandte Chemie International Edition, 2012, 51(15): 3611-3615. (IF:12.0, hot paper)

[131] Chen, Ying; Wang, Hai-Feng; Burch, Robbie; Hardacre, Christopher; Hu, P.*.New insight into mechanisms in water-gas-shift reaction on Au/CeO₂(111): A density functional theory and kinetic study.Faraday Discussions, 2011, 152: 121-133.

[132] Li, Hui-Ying; Wang, Hai-Feng; Guo, Yang-Long; Lu, Guan-Zhong*; Hu, P.*.Exchange between sub-surface and surface oxygen vacancies on CeO2(111): a new surface diffusion mechanism.Chemical Communications, 2011, 47(21): 6105-6107.

[133] Xu, Wenjie; Wang, Hai-Feng; Liu, Xiaohui; Ren, Jiawen; Wang, Yanqin*; Lu, Guanzhong*.Direct catalytic conversion of furfural to 1,5-pentanediol by hydrogenolysis of the furan ring under mild conditions over Pt/Co₂AlO₄ catalyst.Chemical Communications, 2011, 47(13): 3924-3926.

[134] Wang, Hai-Feng; Guo, Yang-Long; Lu, Guanzhong*; Hu, P.*.NO oxidation on platinum group metals oxides: First principles calculations combined with microkinetic analysis.Journal of Physical Chemistry C, 2009, 113(43): 18746-18752.

[135] Wang, Hai-Feng; Guo, Yang-Long; Lu, Guan-Zhong*; Hu, P.*.Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of kappa-Ce₂Zr₂O₈.Angewandte Chemie International Edition, 2009, 48(44): 8289-8292 (IF:12.0, hot paper)

[136] Wang, Hai-Feng; Guo, Yanglong; Lu, Guanzhong*; Hu, P.*.An understanding and implications of the coverage of surface free sites in heterogeneous catalysis.Journal of Chemical Physics, 2009, 130(22): 224701-224706.

[137] Wang, Hai-Feng; Gong, Xue-Qing; Guo, Yang-Long; Guo, Yun; Lu, Guan Zhong*; Hu, P.*.A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO₂: Electrostatic Interaction and Structural Relaxation.Journal of Physical Chemistry C, 2009, 113(23): 10229-10232.

[138] Li, Hui-Ying; Wang, Hai-Feng; Gong, Xue-Qing; Guo, Yang-Long; Guo, Yun; Lu, Guanzhong*; Hu, P.*.Multiple configurations of the two excess 4f electrons on defective CeO₂(111): Origin and implications.Physical Review B, 2009, 79(19): 193401-193404.

[139] Wang, Hai-Feng; Gong, Xue-Qing*; Guo, Yang-Long; Guo, Yun; Lu, Guanzhong*; Hu, P.Structure and Catalytic Activity of Gold in Low-Temperature CO Oxidation.Journal of Physical Chemistry C, 2009, 113(15): 6124-6131.

[140] Chen, Ying; Cheng, Jun; Hu, P.*; Wang, Hai-Feng.Examining the redox and formate mechanisms for water-gas shift reaction on Au/CeO₂ using density functional theory.Surface Science, 2008, 602(17): 2828-2834.

[141] Chen, Ying; Hu, P.*; Lee, Ming-Hsien; Wang, Hai-Feng.Au on (111) and (110) surfaces of CeO₂: A density-functional theory study.Surface Science, 2008, 602(10): 1736-1741.

发表中文期刊论文：

[1]胡旭,刘川,王海丰,黄永民.Ir(100)面上HAN催化分解反应机理[J].火箭推进,2021,47(04):79-86.

[2]张泽栋,周敏,陈远均,柳守杰,王海丰,张剑,冀淑方,王定胜,李亚栋.Pd单原子整体催化剂:功能化的三维结构和优异的化学加氢选择性（英文）[J].Science China(Materials),2021,64(08):1919-1929.

[3]张龙生,袁海洋,王丽平,章辉,臧易静,田瑶,温蕴周,倪凤楼,宋浩,王海丰,张波,彭慧胜.电化学活化吸附物对中性析氧反应的影响（英文）[J].Science China Materials,2020,63(12):2509-2516.

[4]范承德,唐璇,王丽,王海丰,詹望成,郭耘.AgIr/MCM-41催化剂上CO催化氧化性能的研究[J].稀有金属,2019,43(07):686-692.

[5]王荆林,王海丰*,胡培君.不同晶体结构金属氧化物催化小分子分解的BEP关系[J].华东理工大学学报(自然科学版),2018,44(05):707-714.

[6]彭超,陈建富,王海丰,胡培君.Ni/Ce0.75Zr0.25O₂界面催化CO₂甲烷化密度泛函理论研究[J].中国科学:化学,2015,45(12):1291-1298.

[7]毛羽,陈建富,王海丰,胡培君.催化剂筛选:火山型曲线成因理论解析及其在多相催化中的应用（英文）[J].催化学报,2015,36(09):1596-1605.

[8]王海丰. 环境催化中稀土及过渡金属催化材料作用机制的第一性原理研究[D].华东理工大学,2012.

发表中文会议论文：

[1] 王海丰. 光催化反应机理模拟及性能调控[C].2019第三届全国光催化材料创新与应用学术研讨会摘要集.2019:50.

[2] 王海丰. 液固界面光催化反应机理及动力学理论研究[C].中国化学会第十届全国无机化学学术会议论文集（第四卷）.2019:195-196.

[3] 王海丰. 光催化反应机理模拟及活性动力学研究[C].2019第四届中国能源材料化学研讨会摘要集.[出版者不详],2019:232.

[4] Wu, Jiawei; Wang, Haifeng; Hu, Peijun.Dynamic structural evolution of catalyst in a CO oxidation process.ACS Fall National Meeting and Exposition, 2019-08-25 To 2019-08-29.

[5] Lai, Zhuangzhuang; Chen, JianFu; Wang, Haifeng; Hu, Peijun.Estimate of adsorption energy for a series of highly efficient catalysts based on reaction model.ACS Fall National Meeting and Exposition, 2019-08-25 To 2019-08-29.

[6] Zhang Jiawei; Wang Haifeng; Hu Peijun.Identifying the role of photogenerated holes in photocatalytic methanol dissociation on rutile TiO₂(110).256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond, 2018-08-19 to 2018-08-23.

[7] Yuan Haiyang; Chen Jianfu; Wang Haifeng; Hu Peijun.Room temperature removal of NO on MnO2: First principles calculations combined with kinetic analysis.254th National Meeting and Exposition of the American-Chemical-Society (ACS) on Chemistry's Impact on the Global Economy, 2017-08-20 to 2017-08-24.

[8] Jin Jiamin; Wang Haifeng; Hu Peijun. Size-dependent activity of CrO₃ in catalyzing NO oxidation: From the inert bulk structure to highly efficient supported chain-like CrO₃. 254th National Meeting and Exposition of the American-Chemical-Society (ACS) on Chemistry's Impact on the Global Economy, 2017-08-20 to 2017-08-24.

[9] Chen Zong Jia; Wang Haifeng; Hu Peijun.Unraveling the catalytic origin of NbOPO₄ catalyst in biomass conversion by density functional theory.253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, 2017-04-02 to 2017-04-06.

[10] 马文保,李迪帆,王海丰,周青青,侯震山. 羧酸配位的过氧铌酸盐基离子液体催化烯烃环氧化[C].第十届全国催化剂制备科学与技术研讨会（成都）论文集.2018:343-344.

[11] 王海丰,陈建富,胡培君. 催化反应约化动力学描述和材料筛选应用[C].中国化学会第30届学术年会摘要集-第十五分会：表界面结构调控与催化.2016:14.

[12] 王海丰,王栋,陈建富,胡培君. IRR电催化还原反应模拟及材料理论预测[C].中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用.2016:134.

[13] 王艳芹,夏启能,陈宗家,王海丰,Sihai Yang. 木质生物质直接脱氧加氢到烷烃的研究[C].中国化学会第30届学术年会摘要集-第三十三分会：绿色化学.2016:6.

[14] 陈建富,王海丰,胡培君. 间隙位N掺杂In₂O₃催化碘三离子还原反应理论预测[C].中国化学会第29届学术年会摘要集——第15分会：理论化学方法和应用.2014:112.

[15] 陈建富,王海丰,胡培君. Ni/Ce_0.75Zr_0.25O₂界面催化CO₂间隙位N掺杂In2O3催化碘三离子还原反应理论预测[C].中国化学会第十二届全国量子化学会议论文摘要集.2014:455.

[16] 陈宗家,陈建富,王海丰,胡培君. 光解水制氢Pt基助催化剂的理性设计和研究[C].中国化学会第十二届全国量子化学会议论文摘要集.2014:460.

[17] 彭超,陈建富,王海丰,胡培君. Ni/Ce_0.75Zr_0.25O₂界面催化CO₂甲烷化的DFT研究[C].中国化学会第十二届全国量子化学会议论文摘要集.2014:498.

[18] 王海丰; 王栋; 陈建富; 胡培君.染料敏化太阳能电池阴极催化材料的理论筛选与预测.第十七届全国催化学术会议, 中国,浙江省,杭州市, 2014-10-14.

[19] Wang, Dong; Zhang, Bo; Wang, Hai-Feng*; Yang, Huagui; Hu, Peijun.Facet-dependent catalytic activity of platinum nanocrystals for triiodide reduction in dye-sensitized solar cells.245th National Meeting of the American-Chemical-Society (ACS), United States, 2013-04-07 to 2013-04-11.

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创新催化技术研究　推动绿色化学发展

催化化学是清洁能源生产、化学治污等能源和环保领域的核心技术。我国当前面临经济高速发展需求和环境污染的重大矛盾，发展催化技术有效消除氮氧化合物等污染物排放具有重大现实意义。但目前多相催化剂的研制总体仍以“试差法”为主，研制周期一般较长。基于理论计算开展催化剂的科学设计，有助于从头揭示催化机制，帮助或指导催化剂研制，是理论和实验催化研究者的努力目标。

华东理工大学工业催化研究所王海丰博士致力于催化剂理论设计或筛选框架的构筑和应用，在材料结构和性能模拟、催化机理解析、微观反应动力学统计和预测等方面开展了系列的理论计算研究，并取得了一些创新性成果。目前在国际学术刊物上发表SCI论文30余篇，包括Nature Commun.、Angew. Chem. Int. Ed.、Sci. Rep.、J. Catal.等。负责和承担了国家自然科学基金、国家重大科学研究计划子课题、上海市自然科学基金等国家和省部级科研项目7项；入选了上海市青年科技启明星计划、上海市晨光计划、华东理工大学青年英才培育计划及跟踪等人才项目，并于2014年荣获了“中国催化新秀奖”。

1．围绕稀土铈基氧化物催化材料，建立了储放氧性能（OSC）定量解析模型，阐明了复合氧化物铈锆固溶体＂组成–晶相–OSC＂构效机制，提出了＂局域化结构弛豫＂概念在影响储放氧性能中的关键作用。相关储放氧机制的揭示为进一步的材料设计提供了理论依据。

铈基氧化物因优异的储放氧性能（OSC）在三效催化剂中发挥了至关重要的角色，但作为该领域的难题，其储放氧机制长期未得到合理阐述。针对储放氧过程中的电荷分布问题，揭示了还原态二氧化铈（CeO2）体系独特的多重电子局域方式，其原因归结于4f电子的强局域性质和丰富的表面结构弛豫类型；针对储放氧性能的定量解析，提出了将氧空穴形成能分解为键能和结构弛豫能两部分的理论模型，成功地阐述了元素组成和晶相对铈锆固溶体储放氧性能的调变机制。特别在晶相影响方面，指出局域结构弛豫和局域弛豫单元数量的最大化是决定材料OSC性能的关键因素。

在此基础上，于应用层面进一步论证了利用CeO₂良好的结构弛豫能力制备高比表面积泡沫材料以提高OSC的理论可行性；结合实验，成功提出了以锗酸铈为原料在氨气气氛下高温焙烧一步生成原子级壁厚（~6 Å）泡沫状CeO₂材料的新方法，并指出NH₃还原CeGeO₄诱发晶相分解生成气态GeO、协同原位生成的大量NOx和水蒸气形成强大内压是CeO₂泡沫状结构的生成诱因。具有埃米级壁厚的三维泡沫状氧化物材料在国际上尚属首次报道。

2．围绕CO低温氧化反应，系统地解析了Co₃O₄催化剂复杂的结构-活性关系和高活性根源，并对比研究了水在金属和氧化物体系中的普遍催化作用机制，为CO低温氧化催化剂的设计和抗失活性提供了创新性思路。

作为当前性能最好CO低温氧化催化剂之一， Co₃O₄表现出复杂的结构-活性关系和明显的水致失活特性。理论计算系统阐述了原子堆积结构、晶面等对其催化活性的影响规律，并从原子尺度揭示了Co₃O₄活性中心结构特征。针对水的催化角色，通过有水和无水条件下反应机理的解析对比，揭示出表面羟基物种在Co₃O₄体系中起着重要的毒化作用，而对于金属（Pt、Pd等）体系具有促进作用；指出表面羟基在金属和金属氧化物表面上的势能面平滑程度差异是造成该相反现象的根源（见图1）。该系列工作揭示的构效关系和水的影响机制等可能为理解氧化物催化剂失活、设计高活性、高稳定性的低温氧化催化剂提供理论参考。

3．围绕光解水制氢Pt助催化剂的设计和高效利用，阐述了电子密度、尺寸等对产氢活性的调变机制，揭示了Pt催化剂的真实活性中心类型；针对光解水制氢逆反应的抑制难题，创新性地提出铂氧化物PtO可有效地抑制H2氧化反应的发生。

通过探究不同氧化态、颗粒尺寸Pt团簇的催化活性变化趋势，指出真正的催化活性中心是高度分散或嵌入在TiO2表面的氧化态Pt原子（簇）；特别指出掺杂或超高分散的Pt原子或dimer结构在理论上具有优异的催化活性，在此指导下设计制备的高稳定性的单原子Pt催化剂产氢效率提高了6～13倍。

此外，Pt作为最有效的制氢助催化剂之一，同时也会高效催化氢气氧化反应而限制光能转换效率。针对这一挑战，论证了铂氧化物PtO可在保证制氢活性基础上有效地抑制H2氧化逆反应的发生，主要原因归结为PtO相对于金属态Pt具有较低的H原子吸附能力和O2吸附分解能力。这一新型高活性助催化剂材料在国际上为首次报道。

4．针对太阳能电池阴极材料设计，揭示了液固界面I3--离子电催化还原过程和关键动力学机制，建立了阴极材料的快速理论筛选模型，并成功预测了铁锈、RuO2等多种非Pt高性能电极材料。

染料敏化太阳能电池（DSC）是高效利用太阳能的重要途径，提高铂电极效率（降低铂用量）和开发高效、低成本非铂阴极催化材料是大规模应用DSC的关键之一。但是，当前阴极材料的研制还处在“trial-and-error”阶段，亟待建立基本的理论框架和催化剂筛选策略。

面向阴极材料的理性筛选与设计，通过反应动力学解析和高通量吸附能计算，提出碘原子吸附能是影响整体催化活性的关键参数和活性判断指标（见图2，吸附能太弱不利于I2分子的有效解离、吸附太强造成I*脱附过程难以进行），并定量提出了高活性材料应具有的吸附能范围；成功地预测了高活性的铁锈、RuO₂等非Pt电极材料并得到实验验证。同时，该理论模型在惰性材料改性设计中也得到成功地应用，预测并指导了氮掺杂In₂O₃、富缺陷态NiS(0001)等高效电极材料的设计和制备。

基于量化计算开展电极材料理性筛选/设计在国际上总体还处于起步阶段，作为太阳能电池领域的一种尝试，该理论筛选模型的成功应用得到了广泛的关注和肯定。

来源：科学成果管理与研究 2015年第8期

华理教授成果　登上《自然—通讯》

晚报讯　记者昨天从华东理工大学获悉，该校材料学院杨化桂教授和化学学院王海丰副教授的一项研究成果在国际知名学术期刊《自然—通讯》上在线发表，该研究成果首次提出了以一种新型共催化剂材料——一氧化铂团簇来控制氢气反应方向，这一发现将对太阳能光解水制氢领域及相关清洁能源领域产生积极的影响。

杨化桂课题组首先使用高分子配体作为价态控制剂，将铂的前驱体还原为一氧化铂并负载在基底光催化剂材料表面。随后，他们对其微观结构和原子键合等信息进行表征与分析，再结合氢气氧化反应和光解水制氢等相关性能检测，最终在国际上首次发现这一既能有效抑制氢气氧化过程、又能高效稳定地催化氢气释放的新型共催化剂材料，并成功阐明了其单向抑制氢气氧化过程的作用机理。

来源：新闻晚报 2013年第9期

王海丰 华东理工大学化学与分子工程学院教授

王海丰华东理工大学化学与分子工程学院教授