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.