Comparison of H(2)O Adsorption and Dissociation Behaviors on Rutile (110) and Anatase (101) Surfaces Based on ReaxFF Molecular Dynamics Simulation

The relationship between structure and reactivity plays a dominant role in water dissociation on the various TiO(2) crystallines. To observe the adsorption and dissociation behavior of H(2)O, the reaction force field (ReaxFF) is used to investigate the dynamic behavior of H(2)O on rutile (110) and a...

Descripción completa

Detalles Bibliográficos
Autores principales: Zhou, He, Zhang, Heng, Yuan, Shiling
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10574456/
https://www.ncbi.nlm.nih.gov/pubmed/37836665
http://dx.doi.org/10.3390/molecules28196823

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10574456/
https://www.ncbi.nlm.nih.gov/pubmed/37836665
http://dx.doi.org/10.3390/molecules28196823

Ejemplares similares