催化作用
密度泛函理论
吸附
过渡金属
离解(化学)
示意图
多相催化
反应机理
过渡状态
计算化学
材料科学
化学
纳米技术
物理化学
有机化学
工程类
电子工程
作者
Natália Podrojková,Victor Sans,Andrej Oriňák,Renáta Oriňáková
出处
期刊:Chemcatchem
[Wiley]
日期:2020-04-06
卷期号:12 (7): 1802-1825
被引量:44
标识
DOI:10.1002/cctc.201901879
摘要
Density functional theory (DFT) of the CO2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO2, understanding the elementary steps involved in the mechanism of the CO2 hydrogenation reaction. Nowadays, DFT computational studies for the catalytic hydrogenation of CO2 are becoming very popular. Therefore, this article is focused on a comprehensive review of the DFT studies in thermocatalytic hydrogenation of CO2 at the gas-surface interface and discusses three aspects: 1) processes taking place on the surfaces and facets of transition metal heterogeneous catalysts, 2) adsorption of CO2 on surfaces of different transition metals; 3) current understanding of reaction mechanisms taking place on the catalytic surface for the production of different compounds. A detailed schematic overview of the possible CO2 hydrogenation mechanisms and DFT simulations presented here will enhance the current understanding of the CO2 catalytic hydrogenation.
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