Nonequilibrium Ab Initio Molecular Dynamics Simulation of Water Splitting at Fe₂O₃-Hematite/Water Interfaces in an External Electric Field.

ABSTRACT: In the exploration of the optimal material for achieving the photoelectrochemical dissociation of water into hydrogen, hematite (α-Fe₂O₃) 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 ab initio molecular dynamics (NE-AIMD) simulations in this study, focusing on hematite-water interfaces at room temperature under progressively stronger electric fields. Our findings reveal intriguing evidence of water molecule adsorption and dissociation, as evidenced by an analysis of the structural properties of the hydrated layered surface of the hematite-water int

SUBMITTER: Ajide MT 

PROVIDER: S-EPMC10749450 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature