Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study

Abstract

The effect of electron-donating and -withdrawing groups is studied in terms of axial and equatorial locations at the p-pyridine rings in the [(PY₅Me₂)MoO]²⁺ for the H₂ release in aqueous media. It opens a way to modify its kinetics and thermodynamics.