Abstract
The search for highly active and cost-effective catalysts of hydrogen evolution reaction is necessary to reduce energy losses in water-alkali electrolyser. Based on bifunctional effect, ternary NiO/MPt111 (M = Mn, Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, Pt, Cu) interface sites were built to study the HER activity trend by DFT calculations. Transition metal atoms tuned the electronic properties of interface sites, regulated the H2O adsorption activation and lowered the H2O dissociation energy barrier. Especially, on NiO/NiPt111 and NiO/OsPt111 interface sites the energy barriers were largely reduced to be 0.33 and 0.35 eV compared to NiO/Pt111 (0.55 eV) and Pt111 (0.92 eV). Volcano shape relationship between OH∗ adsorption energy ΔEOH∗ and energy barriers indicated ΔEOH∗ could be used as a HER activity descriptor for oxide-metal interface active sites. The present work indicated a potential interface-engineering strategy for designing interface sites with multimetallic composition and the tuned electronic structures to achieve excellent HER activity.
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