Improving the Oxygen Evolution Reaction on Fe₃O₄(001) with Single-Atom Catalysts.

ABSTRACT: Doping magnetite surfaces with transition-metal atoms is a promising strategy to improve the catalytic performance toward the oxygen evolution reaction (OER), which governs the overall efficiency of water electrolysis and hydrogen production. In this work, we investigated the Fe₃O₄(001) surface as a support material for single-atom catalysts of the OER. First, we prepared and optimized models of inexpensive and abundant transition-metal atoms, such as Ti, Co, Ni, and Cu, trapped in various configurations on the Fe₃O₄(001) surface. Then, we studied their structural, electronic, and magnetic properties through HSE06 hybrid functional calculations. As a further step, we investigated the performance of these model electrocatalysts toward the OER, con

SUBMITTER: Bianchetti E 

PROVIDER: S-EPMC10088028 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature