甲烷干重整反应路径的智能化动力学分析与动态模拟

91745102
2017
B0301.化学理论与方法
杨波
重大研究计划
研究员
上海科技大学
75万元
智能化动力学分析;甲烷干重整;密度泛函理论计算;微观反应动力学;动态模拟
2018-01-01到2020-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Propagating DFT Uncertainty to Mechanism Determination, Degree of Rate Control, and Coverage Analysis: The Kinetics of Dry Reforming of Methane 期刊论文 Wang Baochuan;Chen Shuyue;Zhang Jiaming;Li Shenggang;Yang Bo
2 First-Principles-Based Microkinetic Simulations of CO2 Hydrogenation to Methanol over Intermetallic GaPd2: Method Development to Include Complex Interactions between Surface Adsorbates 期刊论文 Wu Panpan;Zaffran Jeremie;Xu Dongyang;Yang Bo
3 Origin of CO2 as the Main Carbon Source in Syngas-to-Methanol Process over Cu: Theoretical Evidence from a Combined DFT and Microkinetic Modeling Study 期刊论文 Xu Dongyang;Wu Panpan;Yang Bo
4 Intermetallic PdIn catalyst for CO2 hydrogenation to methanol: mechanistic studies with a combined DFT and microkinetic modeling method 期刊论文 Wu Panpan;Yang Bo
5 Descriptor Design in the Computational Screening of Ni-Based Catalysts with Balanced Activity and Stability for Dry Reforming of Methane Reaction 期刊论文 Chen Shuyue;Zaffran Jeremie;Yang Bo
6 Automated Generation and Analysis of the Complex Catalytic Reaction Network of Ethanol Synthesis from Syngas on Rh(111) 期刊论文 Gu Tangjie;Wang Baochuan;Chen Shuyue;Yang Bo
7 Prediction of energies for reaction intermediates and transition states on catalyst surfaces using graph-based machine learning models 期刊论文 Wang Baochuan;Gu Tangjie;Lu Yijun;Yang Bo
8 Dry reforming of methane over the cobalt catalyst: Theoretical insights into the reaction kinetics and mechanism for catalyst deactivation 期刊论文 Chen Shuyue;Zaffran Jeremie;Yang Bo
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