Fig. 4: DFT calculations results.
From: Operando elucidation of hydrogen production mechanisms on sub-nanometric high-entropy metallenes
a The computational modeling of PdRhMoFeMn HEMs. b Molecular dynamics simulations of PdRhMoFeMn HEMs at 300, 400, and 500 K. c The ΔGH* profiles on various catalytic sites of PdRhMoFeMn HEMs. d The COHP calculations of RhMoFeMn metallenes, PdRh metallenes, and PdRhMoFeMn HEMs. e The Rh-H binding strength of RhMoFeMn metallenes, PdRh metallenes, and PdRhMoFeMn HEMs. f The ΔGH* of RhMoFeMn metallenes, PdRh metallenes, and PdRhMoFeMn HEMs at different pH values. g The adsorption energy of water and hydroxide at different sites for PdRhMoFeMn HEMs. h The reaction energy profile for water dissociation on various catalytic sites of PdRhMoFeMn HEMs.
