Metal-free Catalyst B₂ S Sheet for Effective CO₂ Electrochemical Reduction to CH₃ OH

Considering the problems of high costs, low catalytic activity and selectivity in the metal-based catalysts for CO₂ electroreduction, we apply boron-containing metal-free B₂ S sheet as an alternative to the traditional metal-based catalysts. Reaction energy calculations identify the preferred "Formate" pathway for CO₂ conversion to CH₃ OH on B₂ S, in which the thermodynamic energy barrier obtained by using the Computational Hydrogen Electrode model is 0.57 eV, and the kinetic energy barrier obtained by searching the transition states is 1.18 eV. Another possible reaction pathway, "RWGS+CO-hydro", is suppressed and the hydrogen evolution reaction (HER) side reaction is nonspontaneous. Compared to Cu(211) with the highest catalytic activity among all transition metals, B₂ S sheet exhibits a better catalytic activity with a lower overpotential for CO₂ reduction and a better selectivity that suppresses the non-target reaction.