NiCrO/MCu111 interface sites for synergistic catalysis of water splitting

Abstract

The quest for efficient, cost-effective non-platinum catalysts for the hydrogen evolution reaction (HER) is critical to reduce energy losses in alkaline electrolyzers. NiCrO/MCu111 (M = Mn, Fe, Co and Ni) interface sites were designed to investigate the HER activity trend by the PAW-PBE method. The synergy effect between oxide and transition metals modulated the H₂O adsorption activation and reduced the H₂O dissociation energy barrier to around 0.12 eV. The BEP relationship between E_a and ΔE_H* was established for H₂O dissociation. The H₂O adsorption and dissociation properties on NiMO/Cu111(M = Cr, Mn, Fe and Co) were investigated. NiCrO/Cu111 exhibited a better HER activity than NiMO/Cu111 (M = Mn, Fe and Co). The relationship between the energy barriers (E_a) and the reaction energies (ΔE) was elucidated through the BEP relationship, highlighting the influence of oxide's electronic effects on the activity. This work demonstrates an engineering strategy to design oxide/metal interface sites with a low-cost multimetallic composition and with tuned electronic structures to achieve excellent HER activity.