globalchange  > 气候减缓与适应
DOI: 10.1016/j.jcou.2017.11.014
Scopus记录号: 2-s2.0-85038036364
论文题名:
Screening of bimetallic M-Cu-BTC MOFs for CO2 activation and mechanistic study of CO2 hydrogenation to formic acid: A DFT study
作者: Dong X.; Liu X.; Chen Y.; Zhang M.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2018
卷: 24
起始页码: 64
结束页码: 72
语种: 英语
英文关键词: Bimetallic MOFs ; CO2 hydrogenation ; Cu-BTC
Scopus关键词: Carbon dioxide ; Chemical activation ; Density functional theory ; Formic acid ; Hydrogenation ; Tungsten ; Bimetallic MOFs ; Calculation results ; CO2 activation ; CO2 hydrogenation ; Density functionals ; DFT study ; Mechanistic studies ; Theory calculation ; Copper compounds
英文摘要: In this work, CO2 activation and hydrogenation on a series bimetallic M-Cu-BTCs are investigated by density functional (DFT) theory calculations. The hybrid MOFs, namely Mo-Cu-BTC and W-Cu-BTC, with outstanding ability for CO2 activation are screened out and the mechanisms of CO2 hydrogenation to formic acid on them are investigated. The calculation results indicate that CO2 could be activated on W-Cu-BTC and further be hydrogenated through an exceedingly facile pathway when atomic H* is introduced into the system. © 2017 Elsevier Ltd
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/111961
Appears in Collections:气候减缓与适应

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作者单位: Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, Tianjin, 300072, China; Collaborative Innovation Center of Chemical Science and Engineering, Tianjin, 300072, China

Recommended Citation:
Dong X.,Liu X.,Chen Y.,et al. Screening of bimetallic M-Cu-BTC MOFs for CO2 activation and mechanistic study of CO2 hydrogenation to formic acid: A DFT study[J]. Journal of CO2 Utilization,2018-01-01,24
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