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Mechanism of Water Splitting on Gadolinium-Doped CeO2(111): A DFT + U Study
Ceria-based materials have attracted considerable interest due to their potential applications in the electrocatalytic splitting of water for hydrogen production. In this work, the reaction mechanism of water splitting on gadolinium-doped ceria (GDC) is investigated using DFT+U calculations. We found that H2 evolution preferentially proceeds on the overly hydroxylated surfaces of pure ceria and GDC via the formation of Ce-H and Gd-H intermediates respectively, which is much more efficient thandoi:10.1021/acs.jpcc.8b12037.s001 fatcat:obdbsascefglzbi26jrnnugx74