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First-principles-based microkinetic modeling of methanol steam reforming over Cu(111) and Cu(211): structure sensitive activity and selectivity
期刊论文
DALTON TRANSACTIONS, 2024, 卷号: 53, 期号: 42, 页码: 17190-17199
作者:
Zhang, Xinyi
;
Yang, Bo
Adobe PDF(2058Kb)
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浏览/下载:270/6
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提交时间:2024/10/14
Dehydrogenation
Carbon emissions
Cu(1 1 1)
Density-functional theory calculations
Energy emissions
First principles
Hydrogen Energy
Methanol-steam reforming
Microkinetic modeling
Reaction mechanism
Structure-sensitive
Modelling the activity trend of the hydrogen oxidation reaction under constant potential conditions
期刊论文
CHEMICAL COMMUNICATIONS, 2024, 卷号: 60, 期号: 72, 页码: 9829-9832
作者:
Ling, Wenhui
;
Liu, Jian
;
Yang, Bo
Adobe PDF(855Kb)
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浏览/下载:303/5
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提交时间:2024/09/02
Alkalinity
Oxidation
Alkalines
Constant Potential
Density-functional theory calculations
Electrocatalytic
Grand canonical
Hydrogen oxidation reaction
Linear relationships
Microkinetic modeling
Potential conditions
Reaction under
Microkinetic Modeling with Size-Dependent and Adsorbate-Adsorbate Interactions for the Direct Synthesis of H2O2 over Pd Nanoparticles
期刊论文
ACS CATALYSIS, 2023, 卷号: 13, 期号: 22, 页码: 15054-15073
作者:
Zhao, Jinyan
;
Yao, Zihao
;
Bunting, Rhys J.
;
Hu, P.
;
Wang, Jianguo
Adobe PDF(14466Kb)
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浏览/下载:267/1
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提交时间:2023/12/22
Nanoparticles
Oxidation
Palladium
Palladium compounds
Particle size
Particle size analysis
Synthesis (chemical)
Active center
Adsorbate-adsorbate interaction
DFT
Direct synthesis
Direct synthesis of hydrogen peroxide
Microkinetic modeling
Palladium based catalysts
Pd nanoparticles
Size dependent
Sizes effect
Insights into coverage-affected selective catalytic oxidation of ethylene on Ag(111) from comprehensive microkinetic analyses
期刊论文
CATALYSIS SCIENCE AND TECHNOLOGY, 2023, 卷号: 13, 期号: 12, 页码: 3689-3700
作者:
Wang, Zhuozheng
;
Xie, Wenbo
;
Xu, Yarong
;
Jia, Menglei
;
Xu, Jiayan
Adobe PDF(2510Kb)
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收藏
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浏览/下载:1004/230
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提交时间:2023/07/21
Catalytic oxidation
Reaction kinetics
Adsorption state
DFT calculation
Ethylene epoxidation
Industrial reactions
Microkinetic analysis
Microkinetic modeling
Microkinetics
Model-based OPC
Selective catalytic oxidation
Transition state
The axial ligands optimized activity of CO2 electroreduction to CO over penta-coordinated single atom iron–nitrogen–carbon catalysts
期刊论文
MATERIALS TODAY CHEMISTRY, 2023, 卷号: 29
作者:
Li, Jiejie
;
Liu, Hong
;
Liu, Jian
;
Yang, Bo
Adobe PDF(1001Kb)
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收藏
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浏览/下载:313/1
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提交时间:2023/04/07
Carbon
Carbon dioxide
Catalysts
Electrocatalysis
Electrolytic reduction
Iron
Ligands
Nitrogen
Nitrogen compounds
Axial coordinated ligand
Axial ligand
CO 2 reduction
Coordinated ligands
Electrocatalytic
Electrocatalytic CO2 reduction
Microkinetic modeling
Single atom catalyst
Single-atoms
]+ catalyst
Microkinetic modeling with machine learning predicted binding energies of reaction intermediates of ethanol steam reforming: The limitations
期刊论文
MOLECULAR CATALYSIS;, 2023, 卷号: 537
作者:
Xu, Wei
;
Yang, Bo
Adobe PDF(1925Kb)
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浏览/下载:396/0
|
提交时间:2023/03/24
Binding energy
Error propagation
Ethanol steam reforming
Machine learning
Microkinetic modeling
Quantifying the error propagation in microkinetic modeling of catalytic reactions with model-predicted binding energies
期刊论文
MOLECULAR CATALYSIS, 2022, 卷号: 530
作者:
Lu, Yijun
;
Wang, Baochuan
;
Chen, Shuyue
;
Yang, Bo
Adobe PDF(7601Kb)
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收藏
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浏览/下载:303/0
|
提交时间:2022/08/26
Activation energy
Catalysis
Catalysts
Design for testability
Errors
Forecasting
Reaction intermediates
Reaction rates
Uncertainty analysis
Catalytic reactions
Energy
Energy prediction
Error propagation
Kinetic information
Machine-learning
Microkinetic modeling
Prediction modelling
Scaling relations
Uncertainty quantifications
Activity and stability of alloyed NiCo catalyst for the dry reforming of methane: A combined DFT and microkinetic modeling study
期刊论文
CATALYSIS TODAY, 2022
作者:
Chen, Shuyue
;
Yang, Bo
Adobe PDF(3907Kb)
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浏览/下载:321/0
|
提交时间:2021/12/17
Binary alloys
Carbon dioxide
Catalyst activity
Cobalt
Cobalt alloys
Density functional theory
Energy conversion
Greenhouse effect
Greenhouse gases
Methane
Nickel
Reaction rates
DFT
DFT modeling
Dry reforming-of-methane
Greenhouses gas
Microkinetic modeling
Modelling studies
Ni-Co alloy
Ni-Co catalysts
Syn gas
]+ catalyst
Investigation of Atom-Level Reaction Kinetics of Carbon-Resistant Bimetallic NiCo-Reforming Catalysts: Combining Microkinetic Modeling and Density Functional Theory
期刊论文
ACS CATALYSIS, 2022, 卷号: 12, 期号: 8, 页码: 4382-4393
作者:
Wang, Jiyang
;
Fu, Yu
;
Kong, Wenbo
;
Li, Shuqing
;
Yuan, Changkun
Adobe PDF(9809Kb)
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收藏
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浏览/下载:417/0
|
提交时间:2022/04/22
Association reactions
Binary alloys
Carbon
Catalysts
Density functional theory
Deposition
Methane
Precious metals
Segregation (metallography)
Silicate minerals
Sintering
Surface reactions
Surface segregation
Bimetallics
Carbon deposition
Carbon resistances
Density-functional-theory
Dry reforming-of-methane
Elemental segregation
Microkinetic modeling
Reforming Catalyst
Sintering resistance
]+ catalyst
Theoretical Insights into the Formation Mechanism of Methane, Ethylene and Methanol in Fischer-Tropsch Synthesis at Co2C Surfaces
期刊论文
CHEMCATCHEM, 2021, 卷号: 13, 期号: 11, 页码: 2674-2682
作者:
Zaffran, Jeremie
;
Yang, Bo
Adobe PDF(2158Kb)
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浏览/下载:283/0
|
提交时间:2021/05/28
Fischer-Tropsch synthesis
Co2C
DFT
microkinetic modeling
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