Design of Mo2C-MoP heterostructure hydrogen and oxygen evolution bifunctional catalyst based on first principles

A crucial step in resolving the energy crisis and achieving carbon neutrality is the design of bifunctional allolytic water catalysts with good hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) capabilities because fuel cells are one of the crucial elements of future power systems and require good hydrogen and oxygen ends as fuel internally. In order to investigate the catalytic performance of Mo2C-MoP heterojunction bifunctional catalysts throughout the entire hydrolysis reaction, first-principles construction methods were used. It was discovered that Mo2C-MoP heterojunction catalysts have excellent hydrogen evolution effect under acidic environment through analysis and discussion of electronic properties, adsorption energy, and active sites, especially Mo2C-MoP(P1) and Mo2C-MoP(P2) models effectively adsorb hydrogen atoms near Mo2C with the best Gibbs free energy of 0.02 eV. After that, the Mo2C-MoP(P1) This paper demonstrates that the construction of heterostructured catalysts with different stacking methods has a broad research prospect in the field of fuel cells and provides new ideas for the design of new catalysts and green energy in the future. It provides new ideas for the future design of new catalysts and green energy sources.