Catalyst-free CO 2 hydrogenation with BH 3 NH 3 in water: DFT mechanistic insights.

Zheng-Wang QuHui ZhuRainer K Streubel Stefan Grimme

Published in: Physical chemistry chemical physics : PCCP (2022)

Extensive DFT calculations show that BH 3 NH 3 may transfer dihydrogen as separated hydride and proton to CO 2 rather than HCO 3 - in water over a barrier of 25.9 kcal mol -1 , followed by faster hydride transfer from borate anions to either electrophilic CO 2 or protic H 2 O or HCO 2 H, leading to competitive formate production and H 2 release.

Keyphrases

ionic liquid
room temperature
density functional theory
molecular docking
molecular dynamics
electron transfer
molecular dynamics simulations
perovskite solar cells
crystal structure
reduced graphene oxide