Nanoscale 2020 Oct;12(39):20413-20424
School of Materials Science and Engineering, Beihang University, Beijing, 100191, China.
Bimetallic atom catalysts (BACs), which can exhibit remarkable catalytic performance compared with single atom catalysts (SACs) due to their higher metal loading and the synergy between two metal atoms, have attracted great attention in research. Herein, by means of density functional theory calculations, novel BACs with a bilayer structure composed of monolayers FeN4 (Fe and nitrogen co-doped graphene) and MN4 (Fe/M, M represents transition metal atoms) as electrocatalysts for the hydrogen evolution reaction (HER), oxygen reduction reaction (ORR), and oxygen evolution reaction (OER) are investigated. Among these bilayer SACs, a series of highly efficient monofunctional, bifunctional, and even trifunctional electrocatalysts have been screened. Read More