密度泛函理论
催化作用
甲烷化
化学
电化学
生化工程
反应机理
一氧化碳
纳米技术
计算化学
组合化学
材料科学
有机化学
物理化学
电极
工程类
作者
Daojian Cheng,Fábio R. Negreiros,Edoardo Aprá,Alessandro Fortunelli
出处
期刊:Chemsuschem
[Wiley]
日期:2013-05-28
卷期号:6 (6): 944-965
被引量:148
标识
DOI:10.1002/cssc.201200872
摘要
Abstract The conversion of CO 2 into fuels and chemicals is viewed as an attractive route for controlling the atmospheric concentration and recycling of this greenhouse gas, but its industrial application is limited by the low selectivity and activity of the current catalysts. Theoretical modeling, in particular density functional theory (DFT) simulations, provides a powerful and effective tool to discover chemical reaction mechanisms and design new catalysts for the chemical conversion of CO 2 , overcoming the repetitious and time/labor consuming trial‐and‐error experimental processes. In this article we give a comprehensive survey of recent advances on mechanism determination by DFT calculations for the catalytic hydrogenation of CO 2 into CO, CH 4 , CH 3 OH, and HCOOH, and CO 2 methanation, as well as the photo‐ and electrochemical reduction of CO 2 . DFT‐guided design procedures of new catalytic systems are also reviewed, and challenges and perspectives in this field are outlined.
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