Comparison of H₂O Adsorption and Dissociation Behaviors on Rutile (110) and Anatase (101) Surfaces Based on ReaxFF Molecular Dynamics Simulation.

ABSTRACT: The relationship between structure and reactivity plays a dominant role in water dissociation on the various TiO₂ crystallines. To observe the adsorption and dissociation behavior of H₂O, the reaction force field (ReaxFF) is used to investigate the dynamic behavior of H₂O on rutile (110) and anatase (101) surfaces in an aqueous environment. Simulation results show that there is a direct proton transfer between the adsorbed H₂O (H₂O_ad) and the bridging oxygen (O_br) on the rutile (110) surface. Compared with that on the rutile (110) surface, an indirect proton transfer occurs on the anatase (101) surface along the H-bond network from the second layer of water. This different mechanism of water dissociation is determ

SUBMITTER: Zhou H 

PROVIDER: S-EPMC10574456 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature