成果/Result
- 2D Monolayer MoS2-Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage被引量：519收藏
- 作者：Jiang, Hao Ren, Dayong Wang, Haifeng Hu, Yanjie Guo, Shaojun Yuan, Haiyang Hu, Peijun Zhang, Ling Li, Chunzhong
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;Los Alamos Natl Lab;Queens Univ Belfast
- 来源：ADVANCED MATERIALS 2015
- 关键词：Carbon - Ions - Layered semiconductors - Nanosheets - Lithium-ion batteries
- Hydrogen Spillover-Bridged Volmer/Tafel Processes EnablingAmpere-Level Current Density Alkaline Hydrogen EvolutionReaction under Low Overpotential被引量：376收藏
- 作者：Fu, Huai Qin Zhou, Min Liu, Peng Fei Liu, Porun Yin, Huajie Sun, Kai Zhi Yang, Hua Gui Al-Mamun, Mohammad Hu, Peijun Wang, Hai-Feng Zhao, Huijun
- 机构：Griffith Univ;East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2022
- 关键词：Electrolysis - Dissociation - Nickel compounds - Desorption - Hydrogen production - Chromium compounds - Electrolytes - Electrocatalysts - Potassium hydroxide
- 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
- 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
- Dispersed Nickel Boosts Catalysis by Copper in CO2 Hydrogenation被引量：87收藏
- 作者：Wang, Ling-Xiang Guan, Erjia Wang, Zhiqiang Wang, Liang Gong, Zhongmiao Cui, Yi Yang, Zhiyuan Wang, Chengtao Zhang, Jian Meng, Xiangju Hu, Peijun Gong, Xue-Qing Gates, Bruce C. Xiao, Feng-Shou
- 机构：Zhejiang Univ;Zhejiang Univ;Univ Calif Davis;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：ACS CATALYSIS 2020
- 关键词：CO2 hydrogenation copper catalyst nickel reverse water-gas shift alloy
- Computational Simulation of Trapped Charge Carriers in TiO2 and ThEIr Impacts on Photocatalytic Water Splitting被引量：80收藏
- 作者：Wang, Dong Li, Fei Chen, Jian-Fu Wang, Hai-Feng Cao, Xiao-Ming Hu, Peijun Gong, Xue-Qing
- 机构： Key Laboratory for Advanced Materials
- 来源：ACS Symposium Series 2019
- 关键词：Catalyst activity - Free radical reactions - Computation theory - Design for testability - Morphology - Platinum - Hydrogen production - Oxygen - Density functional theory - Photocatalytic activity - Electron transitions
- Insights into Coverage-Affected Selective Catalytic Oxidation of Ethylene on Ag(111) from Comprehensive Microkinetical Analyses被引量：80收藏
- 作者：Wang, Zhuozheng Xie, Wenbo Xu, Yarong Jia, Menglei Xu, Jiayan Hu, Peijun
- 机构： School of Chemistry and Chemical Engineering; Research Institute of Urumqi Petrochemical Company; Key Laboratory for Advanced Materials
- 来源：SSRN 2022
- 关键词：Catalytic oxidation - Ethylene
- Insight into photocatalytic CO2 reduction on TiO2-supported Cu nanorods: a DFT study on the reaction mechanism and selectivity被引量：59收藏
- 作者：Liu, Ying Zhang, Jinyang Jin, Jiamin Liu, Huihui Ren, Guanhua Hu, Peijun Wang, Haifeng
- 机构： State Key Laboratory of Green Chemical Engineering and Industrial Catalysis; School of Physical Science and Technology; School of Chemistry and Chemical Engineering
- 来源：Physical Chemistry Chemical Physics 2024
- 关键词：Nanorods - Photocatalytic activity - Reaction intermediates - Titanium dioxide
- Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction被引量：53收藏
- 作者：Zhang, Jiawei Hu, Peijun Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2020
- 关键词：Catalysis - Catalysts - Chemical analysis - Nickel compounds - Machine learning - Chemisorption - Forecasting
- Identifying the Activity Origin of a Single-Atom Au1/Nb2O5 Catalyst for Hydrodeoxygenation of Methylcatechol: A Stable Substitutional Au+ Site被引量：46收藏
- 作者：Xia, Jie Dong, Lin Liu, Xiaohui Chernikov, Roman Shakouri, Mohsen Hu, Yongfeng Guo, Yong Wang, Jianjian Song, Kepeng Hu, Peijun Wang, Yanqin Wang, Haifeng
- 机构： Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering; Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources; Canadian Light Source Inc.; Multi-Scale Porous Materials Center; Advanced Membranes and Porous Materials Center
- 来源：ACS Catalysis 2023
- 关键词：Atoms - Catalyst activity - Density functional theory - Design for testability - Lattice theory - Molecular oxygen
- Understanding the Dynamic Potential Distribution at the Electrode Interface by Stochastic Collision Electrochemistry被引量：43收藏
- 作者：Lu, Si-Min Chen, Jian-Fu Peng, Yue-Yi Ma, Wei Ma, Hui Wang, Hai-Feng Hu, Peijun Long, Yi-Tao
- 机构：Nanjing Univ;East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2021
- 关键词：Charge transfer - Stochastic systems - Metal nanoparticles - Electrodes
- Enhancing Metal-Support Interactions by Molybdenum Carbide: An efficient Strategy toward the Chemoselective Hydrogenation of ,-Unsaturated Aldehydes被引量：43收藏
- 作者：He, Sina Shao, Zheng-Jiang Shu, Yijin Shi, Zhangping Cao, Xiao-Ming Gao, Qingsheng Hu, Peijun Tang, Yi
- 机构：Jinan Univ;E China Univ Sci & Technol;E China Univ Sci & Technol;Fudan Univ;Fudan Univ
- 来源：CHEMISTRY-A EUROPEAN JOURNAL 2016
- 关键词：carbides hydrogenation iridium metal-support interactions unsaturated aldehydes
- Insight into Room-Temperature Catalytic Oxidation of Nitric oxide by Cr2O3: A DFT Study被引量：40收藏
- 作者：Jin, Jiamin Sun, Ningling Hu, Wende Yuan, Haiyang 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 chromium oxides NO oxidation room temperature catalytic mechanism monochain CrO3
- Methane activation over a boron nitride catalyst driven by in situ formed molecular water被引量：39收藏
- 作者：Wang, Yang Zhao, Liyang Shi, Lei Sheng, Jian Zhang, Weiping Cao, Xiao-Ming Hu, Peijun Lu, An-Hui
- 机构：Dalian Univ Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：CATALYSIS SCIENCE & TECHNOLOGY 2018
- 关键词：Nitrides - III-V semiconductors - Methane - Chemical activation
- 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
- A retrievable and highly selective fluorescent probe for monitoring dihydrogen phosphate ions based on a naphthalimide framework被引量：34收藏
- 作者：Chen, Zhijun Wang, Limin Zou, Gang Cao, Xiaoming Wu, Yue Hu, Peijun
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;Queens Univ Belfast
- 来源：SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 2013
- 关键词：Dihydrogen phosphate anions Fluorescence revival Naphthalimide derivatives Fluorescent probe High selectivity
- Unexpected C-C Bond Cleavage Mechanism in Ethylene Combustion at Low Temperature: Origin and Implications被引量：33收藏
- 作者：Wang, Hai-Feng Wang, Dong Liu, Xiaohui Guo, Yang-Long Lu, Guan-Zhong Hu, Peijun
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：ACS CATALYSIS 2016
- 关键词：C-C bond activation DFT valency-saturation-driven mechanism heterogeneous catalysis Co3O4
- First principles study of Fenton reaction catalyzed by FeOCl: reaction mechanism and location of active site被引量：29收藏
- 作者：Ji, Xuan-Xuan Wang, Hai-Feng Hu, Pei-Jun
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：RARE METALS 2019
- 关键词：Fenton reaction FeOCl Density functional theory H2O2 Active site
- Mass Transport and Electron Transfer at the Electrochemical- Confined Interface被引量：22收藏
- 作者：Lu, Si -Min Chen, Jian-Fu Wang, Hai-Feng Hu, Peijun Long, Yi-Tao
- 机构：East China Univ Sci & Technol;Nanjing Univ;Queens Univ Belfast
- 来源：JOURNAL OF PHYSICAL CHEMISTRY LETTERS 2023
- 关键词：Electron transitions - Stochastic systems
- 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
- 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
- Computationally revisiting pH- and ligand-dependence of Fenton reaction selectivity and activity in aqueous solution被引量：4收藏
- 作者：Liu, Ying Hu, Peijun Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast;ShanghaiTech Univ
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2025
- 关键词：Binding sites - Degradation - Deprotonation - Free radical reactions - Oxidation - Reaction intermediates - Reaction kinetics
- 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）被引量：4收藏
- 作者：毛羽 陈建富 王海丰 胡培君
- 机构：华东理工大学计算化学中心;英国贝尔法斯特女王大学化学化工学院
- 来源：《催化学报》 2015
- 关键词：火山型曲线 多相催化 密度泛函理论 微观动力学 催化剂筛选 两步模型
- 摘要：多相催化对于现代社会来说具有极其重要的意义,催化剂的理性设计/筛选是现代催化化学研究者的一个重要的目标.其中,火山型曲线是一个的重要工具.它指出对于一个催化反应来说,其催化活性针对关键物种吸附能来说呈一条先上升后下降的曲...
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- Optimization of activity and selectivity for syngas-to-ethanol conversion on metal-based catalysts via the first-principles microkinetic simulations被引量：1收藏
- 作者：Li, Aoran Lai, Zhuangzhuang Hu, Peijun Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：MOLECULAR CATALYSIS 2024
- 关键词：Density functional theory calculation Ethanol synthesis Syngas conversion Microkinetic analysis Catalyst design
- Breaking through the Peak HEIght Limit of the Volcano-Shaped Activity Curve for Metal Catalysts: Role of Distinct Surface Structures on Transition Metal Oxides被引量：0收藏
- 作者：Chen, Jianfu Jia, Menglei Wang, Jinglin Hu, Peijun Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2022
- 关键词：Oxide minerals - Titanium dioxide - Calculations - Dissociation - Transition metals - Volcanoes - Catalyst activity - Molecules
- ZnCr_(2)O_(4)(111)表面合成气选择性加氢反应机制的理论研究被引量：0收藏
- 作者：刘慧慧 来壮壮 魏呵呵 王志强 郭耘 胡培君
- 机构：华东理工大学化学与分子工程学院;上海科技大学物质科学与技术学院
- 来源：《稀有金属》 2024
- 关键词：ZnCr_(2)O_(4)(111) 氢负物种 合成气 选择性加氢 密度泛函理论
- 摘要：尖晶石相ZnCr_(2)O_(4)作为CO/CO_(2)加氢反应的重要催化材料,其表面活性氢物种的产生机制及其对CO加氢反应的作用一直备受争议。首先计算了最稳定的ZnCr_(2)O_(4)(111)表面H_(2)物种的活...
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- The kinetic basis of bifunctional OX-ZEO catalysts for syngas conversion to light olefins被引量：0收藏
- 作者：Lai, Zhuangzhuang Xiong, Danfeng Hu, Peijun Chen, Jianfu Wang, Haifeng
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Shanghai Univ Engn Sci;Queens Univ Belfast
- 来源：NATURE CATALYSIS 2026
- 关键词：Catalysts - Chemical bonds - Diffusion - Light olefins - Reaction kinetics - Zinc compounds
- 双氧水对于单核铜分子筛催化甲烷直接氧化制甲醇反应性能的利弊被引量：0收藏
- 作者：程璐 陈许宁 胡培君 曹宵鸣
- 机构：华东理工大学计算化学中心和工业催化研究所;英国贝尔法斯特女王大学化学与化工学院
- 来源：《Chinese Journal of Catalysis》 2023
- 关键词：密度泛函理论 单核铜分子筛 过氧化氢 甲烷部分氧化 甲醇
- 摘要：直接催化甲烷(CH4)氧化转化制备甲醇(DMTM)是具有较高绿色化学原子经济性的反应过程,且可在常温下进行,是潜在的实现CH4转化升级的重要过程.作为“圣杯反应”,DMTM性能通常显著受氧化剂影响,使用氧气(O_(2))...
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