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Screening of bimetallic M-Cu-BTC MOFs for CO2 activation and mechanistic study of CO2 hydrogenation to formic acid: A DFT study
Journal of CO2 Utilization ( IF 7.7 ) Pub Date : 2017-12-14 , DOI: 10.1016/j.jcou.2017.11.014
Xiuqin Dong , Xiuyu Liu , Yifei Chen , Minhua Zhang

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.



中文翻译:

用于CO 2活化的双金属M-Cu-BTC MOF的筛选和CO 2加氢成甲酸的机理研究:DFT研究

在这项工作中,通过密度泛函(DFT)理论计算研究了一系列双金属M-Cu-BTC上的CO 2活化和氢化。筛选出具有优异的CO 2活化能力的混合MOF,即Mo-Cu-BTC和W-Cu-BTC,并研究了CO 2加氢生成甲酸的机理。计算结果表明,当原子H *引入到系统中时,CO 2可以在W-Cu-BTC上被活化,并通过极其容易的途径被氢化。

更新日期:2017-12-14
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