成果/Result
- Identifying the key obstacle in photocatalytic oxygen evolution on rutile TiO2被引量：279收藏
- 作者：Wang, Dong Sheng, Tian Chen, Jianfu Wang, Hai-Feng Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：NATURE CATALYSIS 2018
- 关键词：Oxide minerals - Oxygen - Catalyst activity - Efficiency
- Stable Isolated Metal Atoms as Active Sites for Photocatalytic Hydrogen Evolution被引量：194收藏
- 作者：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
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;Zhejiang Univ;Zhejiang Univ
- 来源：CHEMISTRY-A EUROPEAN JOURNAL 2014
- 关键词：noble metals photocatalysis single atom titanium water splitting
- CATKINAS: A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening被引量：114收藏
- 作者：Chen, Jianfu Jia, Menglei Hu, Peijun Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：JOURNAL OF COMPUTATIONAL CHEMISTRY 2021
- 关键词：density functional theory calculation heterogeneous catalysis microkinetics Newton&apos s method ODE time‐ integration
- Active sites on hydrogen evolution photocatalyst被引量：101收藏
- 作者：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
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci;Queens Univ Belfast
- 来源：JOURNAL OF MATERIALS CHEMISTRY A 2013
- 关键词：Hydrogen production - Platinum - Catalyst activity - Semiconductor materials - Metal nanoparticles - Solar power generation
- 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被引量：92收藏
- 作者：Yuan, Haiyang Sun, Ningning Chen, Jianfu Jin, Jiamin Wang, Haifeng Hu, Peijun
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：ACS CATALYSIS 2018
- 关键词：density functional theory selective catalytic reduction nitrogen oxides MnO2 catalytic mechanism activity descriptor
- Understanding the Dual Active Sites of the FeO/Pt(111) Interface and Reaction Kinetics: Density Functional Theory Study on Methanol Oxidation to Formaldehyde被引量：62收藏
- 作者：Chen, Zongjia Mao, Yu Chen, Jianfu Wang, Haifeng Li, Yadong Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast;Tsinghua Univ
- 来源：ACS CATALYSIS 2017
- 关键词：density functional theory FeO/Pt interface methanol partial oxidation multisite microkinetic model turnover frequency
- Resolving the Intricate Mechanism and Selectivity of Syngas Conversion on Reduced ZnCr2Ox: A Quantitative Study from DFT and Microkinetic Simulations被引量：52收藏
- 作者：Lai, Zhuangzhuang Sun, Ningling Jin, Jiamin Chen, Jianfu Wang, Haifeng Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：ACS CATALYSIS 2021
- 关键词：density functional theory Fischer-Tropsch ZnCrOx microkinetic analysis CO activation
- Examination of the key issues in microkinetics: CO oxidation on Rh(111)被引量：44收藏
- 作者：Guo, Chenxi Mao, Yu Yao, Zihao Chen, Jianfu Hu, P.
- 机构：Queens Univ Belfast;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF CATALYSIS 2019
- 关键词：CO oxidation Adsorbate-adsorbate interactions Microkinetic modeling
- Microkinetic Analyses of Propane Combustion Over Pt-Ceo2 Catalysts: A Case Study of Pt Size-Dependent Performance被引量：41收藏
- 作者：Dong, Jinshi Huang, Shijun Li, Shengtong Chang, Panpan Lai, Zhuangzhuang Wang, Haifeng Chen, Jianfu
- 机构： Laboratory of New Energy and Environmental Catalysis; State Key Laboratory for Green Chemistry Engineering and Industrial Catalysis
- 来源：SSRN 2024
- 关键词：Catalysis - Catalysts - Cerium oxide - Combustion - Density functional theory - Emission control - Platinum - Propane
- Activity Trend for Low-Concentration NO Oxidation at Room Temperature on Rutile-Type Metal Oxides被引量：39收藏
- 作者：Yuan, Haiyang Chen, Jianfu Wang, Haifeng Hu, Peijun
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：ACS CATALYSIS 2018
- 关键词：room-temperature NO oxidation activity trend density functional theory calculation microkinetics MnO2 Mars-van Krevelen mechanism
- SSIA: A sensitivity-supervised interlock algorithm for high-performance microkinetic solving被引量：38收藏
- 作者：Chen, Jianfu Jia, Menglei Lai, Zhuangzhuang Hu, Peijun Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：JOURNAL OF CHEMICAL PHYSICS 2021
- 关键词：Rate constants - Newton-Raphson method
- Insight into the Superior Catalytic Activity of MnO2 for Low-Content NO Oxidation at Room Temperature被引量：32收藏
- 作者：Yuan, Haiyang Chen, Jianfu Guo, Yanglong Wang, Haifeng Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2018
- 关键词：Calculations - Room temperature - Catalysis - Catalyst activity - Manganese oxide
- First-Principles Insight into the Degradation Mechanism of CH3NH3PbI3 Perovskite: Light-Induced Defect Formation and Water Dissociation被引量：30收藏
- 作者：Peng, Chao Chen, Jianfu Wang, Haifeng Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2018
- 关键词：Density functional theory - Layered semiconductors - Lead compounds - Degradation - Perovskite - Dissociation - Perovskite solar cells - Computation theory
- Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloys被引量：21收藏
- 作者：Zhou, Chuan Zhao, Jia Yue Liu, Peng Fei Chen, Jianfu Dai, Sheng Yang, Hua Gui Hu, P. Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：CHEMICAL SCIENCE 2021
- 关键词：Nickel compounds - Aluminum alloys - Density functional theory - Genetic algorithms - Global optimization - Hydrogen - Catalysis - Catalysts - Inverse problems
- Orange Zinc Germanate with Metallic Ge-Ge Bonds as a Chromophore-Like Center for Visible-Light-Driven Water Splitting被引量：18收藏
- 作者：Qian, Ling Chen, Jian Fu Li, Yu Hang Wu, Long Wang, Hai Feng Chen, Ai Ping Hu, P. Zheng, Li Rong Yang, Hua Gui
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;Queens Univ Belfast;Chinese Acad Sci
- 来源：ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2015
- 关键词：chromophore-like structures Ge-Ge bonds hydrogen evolution semiconductors visible-light responsive
- Structural and Composition Evolution of Palladium Catalyst for CO Oxidation under Steady-State Reaction Conditions被引量：16收藏
- 作者：Wu, Jiawei Chen, Dingming Chen, Jianfu Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2023
- 关键词：Catalyst activity - Catalytic oxidation - Genetic algorithms - Machine learning - Single crystals - Surface reactions
- Revealing the boosting role of NO for soot combustion over CeO2(111): A first-principles microkinetic modeling被引量：14收藏
- 作者：Zhang, Binghu Chen, Jianfu Wu, Guisheng Guo, Yun Wang, Haifeng
- 机构：Shanghai Inst Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：MOLECULAR CATALYSIS 2021
- 关键词：Soot combustion Ceria Nitrogen oxide Density functional theory Microkinetics
- Diffusion Coupling Kinetics in Multisite Catalysis: A Microkinetic Framework被引量：13收藏
- 作者：Chen, Jianfu Jia, Menglei Mao, Yu Hu, P. Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：ACS CATALYSIS 2023
- 关键词：multisite catalysts surface intermediate diffusion microkinetic analysis pseudo-fluctuation method catalyst design
- Activity Self-Optimization Steered by Dynamically Evolved Fe3+@Fe2+ Double-Center on Fe2O3 Catalyst for NH3-SCR被引量：13收藏
- 作者：Yuan, Hai Yang Sun, Ningning Chen, Jianfu Yang, Hua Gui Hu, P. Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：JACS AU 2022
- 关键词：dynamically active center activity self-optimization reaction mechanism NH3-SCR Fe2O3 catalyst
- Molecular Adsorption Kinetics: Nonlinear Entropy-Enthalpy Loss Quantified by Constrained AIMD and Insights into the Adsorption-Site Determination on Metal Oxides被引量：12收藏
- 作者：Peng, Chao Chen, Jianfu Hu, Peijun Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Univ South China;Chinese Acad Sci;Queens Univ Belfast
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2021
- 关键词：Free energy - Platinum compounds - Adsorption - Entropy - Catalysis - Cobalt compounds - Molecular dynamics - Temperature distribution - Catalyst activity - Metals - Rhodium compounds
- Environmental Catalysis for NOx Reduction by Manipulating the Dynamic Coordination Environment of Active Sites被引量：12收藏
- 作者：Han, Lupeng Wang, Xiyang Wang, Fuli Shen, Yongjie Zhang, Hengxiang Hu, Weiwei Gao, Min Wu, Yimin A. Xie, Ming Chen, Jianfu Zhang, Dengsong
- 机构：Shanghai Univ;Univ Waterloo;Hokkaido Univ;Univ Bath;East China Univ Sci & Technol
- 来源：ENVIRONMENTAL SCIENCE & TECHNOLOGY 2025
- 关键词：NO x selective catalyticreduction SO2-tolerant catalysts environmentalcatalysis coordination environment
- Correlation between the structural features and intrinsic activity trend of Fe surfaces for ammonia synthesis被引量：10收藏
- 作者：Chen, Jianfu Chen, Ye Wang, Haifeng Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci andTechnol;ShanghaiTech Univ;Queens Univ Belfast
- 来源：CATALYSIS SCIENCE & TECHNOLOGY 2023
- 关键词：Ammonia - Catalyst activity - Density functional theory
- General trends in Horiuti-Polanyi mechanism vs non-Horiuti-Polanyi mechanism for water formation on transition metal surfaces被引量：10收藏
- 作者：Sun, Xitong Chen, Jianfu Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：CHINESE JOURNAL OF CATALYSIS 2020
- 关键词：Hydrogenation Horiuti-Polanyi mechanism Water formation Transition metal Density functional theory
- Universal Skeleton Feature of the Three-Dimensional Volcano Surface and the Thermodynamic Rule in Locating the Catalyst in Heterogeneous Catalysis被引量：9收藏
- 作者：Lai, Zhuangzhuang Chen, Jianfu Jia, Menglei Hu, Peijun Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：ACS CATALYSIS 2022
- 关键词：heterogeneous catalysis 3D volcano surface catalytic kinetics catalyst design first-principles calculation
- Understanding the Position Effects of Monoatom Doping in Silver Nanoclusters on Oxygen Reduction by Single Entity Electrochemistry被引量：5收藏
- 作者：Sun, Zehui Chen, Cheng Wei, Mengdan Wang, Haifeng Chen, Jianfu Ma, Wei
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2025
- 关键词：Alloy nanoclusters Intracluster migration Monoatom doping Position effects Single entity electrochemistry
- Ketene Conversion Chemistry within Mordenite Zeolite: Pore-Size-Dependent Reaction Mechanism, Product Selectivity, and Catalytic Activity被引量：4收藏
- 作者：Xiong, Danfeng Lai, Zhuangzhuang Chen, Jianfu Yuan, Haiyang Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2025
- 关键词：Catalysis - Free energy - Reaction intermediates
- (2×1) Reconstruction Mechanism of Rutile TiO2(011) Surface被引量：3收藏
- 作者：Jia, Menglei Chen, Jianfu Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：ACS NANO 2023
- 关键词：surface reconstruction rutile TiO2(011) pathway sampling step-deciding technique NEB method adsorption induced reconstruction
- An ab initio microkinetic study of propane combustion over adjacent Pt1 on CeO2 (110) surface被引量：3收藏
- 作者：Dong, Jinshi Lai, Zhuangzhuang Huang, Shijun Li, Shengtong Hu, Peijun Wang, Haifeng Chen, Jianfu
- 机构：Guangxi Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast;ShanghaiTech Univ
- 来源：INORGANIC CHEMISTRY COMMUNICATIONS 2023
- 关键词：Propane combustion Atomic reaction mechanism Microkinetic simulation Pt-CeO2
- General Rules of Coverage-Affected Activity Trends and a Widened Optimal Adsorption Energy Zone in Locating the Catalyst被引量：3收藏
- 作者：Lai, Zhuangzhuang Xia, Jie Jia, Menglei Chen, Jianfu Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2024
- 关键词：Adsorption - Catalyst activity
- Atomic Pd Sites on CeO2 Nanorods for Highly Selective Hydrogen Peroxide Generation and Efficient Degradation of Organic Pollutants被引量：3收藏
- 作者：Chai, Manqing Xing, Run-Jia Chen, Jianfu Su, Zi-Xiang Wei, Hehe Zhu, Hai-Wei Gong, Xue-Qing
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：ACS SUSTAINABLE CHEMISTRY & ENGINEERING 2025
- 关键词：hydrogen peroxide atomically dispersed Pd cerium dioxide electrocatalysis oxygen reductionreaction
