期刊
CHEMSUSCHEM
卷 6, 期 6, 页码 944-965出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201200872
关键词
catalysts; density functional theory; hydrogenation; reaction mechanisms; reduction
资金
- National Natural Science Foundation of China [21106003]
- Foundation of Excellent Doctoral Dissertation of Beijing City [YB20091001001]
- Beijing Novel Program [Z12111000250000]
- Chemical Grid Project of BUCT
- Super-computing Center of Chinese Academy of Sciences (SCCAS)
- SEPON project within the Advanced Grants of the European Research Council
- US Department of Energy [DE-AC06.76RLO-1830]
The conversion of CO2 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 CO2, 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 CO2 into CO, CH4, CH3OH, and HCOOH, and CO2 methanation, as well as the photo- and electrochemical reduction of CO2. DFT-guided design procedures of new catalytic systems are also reviewed, and challenges and perspectives in this field are outlined.
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