Fig. 4: DFT calculations, MD and COMSOL simulations.
From: Dynamic construction of a durable epitaxial catalytic layer for industrial alkaline water splitting
a, b Calculated projected density of states (PDOS) of NiMoO4 (a) and e-NiMoO4 (b). c Free energy profile for the alkaline HER process on NiMoO4 and e-NiMoO4. d Local electric field around NiMoO4 and the epitaxial catalytic layer. e Computed potential, current density, and K+ concentration near the surface of NiMoO4 and e-NiMoO4 electrodes via COMSOL simulations. f Distance distribution of potassium ion on the surface of NiMoO4and e-NiMoO4. g–i The distribution of K+ ions and water molecules in the NiMoO4 (g), Ni(OH)2 (h) and e-NiMoO4 models (i).
