Nonequilibrium Molecular Dynamics Simulation of Water Splitting at FeO-Hematite/Water Interfaces in an External Electric Field.

In the exploration of the optimal material for achieving the photoelectrochemical dissociation of water into hydrogen, hematite (α-FeO) emerges as a highly promising candidate for proof-of-concept demonstrations. Recent studies suggest that the concurrent application of external electric fields could enhance the photoelectrochemical (PEC) process. To delve into this, we conducted nonequilibrium molecular dynamics (NE-AIMD) simulations in this study, focusing on hematite-water interfaces at room temperature under progressively stronger electric fields.