催化作用
放热反应
合成气
化学
活化能
反应速率常数
兴奋剂
密度泛函理论
反应机理
物理化学
反应速率
计算化学
材料科学
动力学
有机化学
物理
量子力学
光电子学
作者
Hongxia Liu,Weijia Zhou,Ling Fu,Chaozheng He
标识
DOI:10.1016/j.cplett.2023.140892
摘要
The relative stability, reaction potential energy surface, NBO charge analysis and kinetic properties of Au, Au-C co-doping catalysts in CO and H2 syngas catalytic reactions were studied by density functional theory calculation. The calculation results indicate that the reaction energy barrier and reaction rate showed a consistent pattern of change. NBO charge analysis indicates the feasibility of the catalytic reaction of syngas. We also calculated the rate constant which indicates that the rate constant has a positive temperature dependence. Our calculations show that the reaction is an exothermic reaction catalyzed by Au and Au-C co-doping.
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