The β-PdBi2 monolayer for efficient electrocatalytic NO reduction to NH3: a computational study

Abstract

Electrocatalytic NO reduction to NH₃ (NORR) is regarded as an appealing strategy for both sustainable NH₃ production and harmful NO abatement, but the development of highly active and selective electrocatalysts to boost such a complex multiple proton-coupled electron-transferred process still remains a challenge. Here, by means of density functional theory (DFT) computations, we proposed the synthesized β-PdBi₂ monolayer as a highly efficient NORR catalyst. Our results revealed that the β-PdBi₂ monolayer possesses outstanding thermodynamic, dynamic, and electrochemical stabilities, as well as intrinsic metallicity. In particular, this catalyst exhibits excellent catalytic activity towards NORR with a low limiting potential of −0.35 V, which can be further enhanced by applying a suitable tensile strain. In addition, we also explored the effects of pH and applied potential on NORR over the β-PdBi₂ monolayer, among which an alkaline environment of pH = 7.92 facilitates the effective NO-to-NH₃ conversion. Thus, the β-PdBi₂ monolayer can be utilized as a promising catalyst with high efficiency for NORR, which offers cost-effective opportunities for advancing sustainable NH₃ production and eliminating nitric oxide pollutants.