Catalyst-free CO2 hydrogenation with BH3NH3 in water: DFT mechanistic insights†
Abstract
Extensive DFT calculations show that BH3NH3 may transfer dihydrogen as separated hydride and proton to CO2 rather than HCO3− in water over a barrier of 25.9 kcal mol−1, followed by faster hydride transfer from borate anions to either electrophilic CO2 or protic H2O or HCO2H, leading to competitive formate production and H2 release.