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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)  |  收藏  |  浏览/下载:270/6  |  提交时间:2024/10/14
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)  |  收藏  |  浏览/下载:303/5  |  提交时间:2024/09/02
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)  |  收藏  |  浏览/下载:267/1  |  提交时间:2023/12/22
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)  |  收藏  |  浏览/下载:1004/230  |  提交时间:2023/07/21
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)  |  收藏  |  浏览/下载:313/1  |  提交时间:2023/04/07
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)  |  收藏  |  浏览/下载:396/0  |  提交时间:2023/03/24
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)  |  收藏  |  浏览/下载:303/0  |  提交时间:2022/08/26
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)  |  收藏  |  浏览/下载:321/0  |  提交时间:2021/12/17
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)  |  收藏  |  浏览/下载:417/0  |  提交时间:2022/04/22
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)  |  收藏  |  浏览/下载:283/0  |  提交时间:2021/05/28
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