负载型过渡金属催化甲烷干气重整反应积碳行为的第一性原理研究

21973048
2019
B0301.化学理论与方法
王贵昌
面上项目
研究员
南开大学
65万元
积碳;金属-载体强相互作用;密度泛函理论计算;甲烷干气重整;微观动力学模拟
2020-01-01到2023-12-31
  • 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 Significant Effect of Rh on the h‑BN-Supported Ni Catalyst for Dry Reformation of CH4: Insights from Density Functional Theory and Microkinetic Analysis 期刊论文 Yan Zhang;Gui-Chang Wang
2 Nickel/Molybdenum Bimetallic Alloy for Dry Reforming of Methane: A Coverage-Dependence Microkinetic Model Simulation Based on the First-Principles Calculation 期刊论文 Wan-Ying Wang;Gui-Chang Wang
3 DFT-based microkinetic model analysis of dry reforming of methane over Ru7/CeO2(111) and Ru7/CeO2(110): key role of surface lattice oxygen vacancy 期刊论文 Peng-Fei Qu;Gui-Chang Wang
4 Theoretical insight into the strong size-dependence of dry reforming of methane over Ru/CeO2 期刊论文 Peng-Fei Qu;Gui-Chang Wang
5 First-principles theoretical study on dry reforming of methane over perfect and boron-vacancycontaining h-BN sheet-supported Ni catalysts 期刊论文 Yan Zhang;Gui-Chang Wang
6 Ni3X-type alloy catalysts for dry reforming of methane with high catalytic activity and stability: A density functional theory study 期刊论文 Wan-Ying Wang;Gui-Chang Wang
7 Dry reforming of methane on Ni(111) surface with different Mo doping ratio: DFT-assisted microkinetic study 期刊论文 Wan-Ying Wang;Gui-Chang Wang
8 The first-principles-based microkinetic simulation of the dry reforming of methane over Ru(0001 期刊论文 Wan-Ying Wang;Gui-Chang Wang
9 Theoretical study of the mechanism of dry reforming of methane over Pd-doped CeO2 supported-Ru catalyst: The importance of oxygen self-spillover behavior 期刊论文 Peng-Fei Qu;Gui-Chang Wang
10 Theoretical study on dry reforming of methane over a Ni(111) surface under electric fields and with alkali metal additives 期刊论文 Hui Jiao;Gui-Chang Wang
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