Screening of bimetallic M-Cu-BTC MOFs for CO2 activation and mechanistic study of CO2 hydrogenation to formic acid: A DFT study

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.