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

Comparison of H<sub>2</sub>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<sub>2</sub> crystallines. To observe the adsorption and dissociation behavior of H<sub>2</sub>O, the reaction force field (ReaxFF) is used to investigate the dynam...

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Bibliographic Details
Main Authors: He Zhou, Heng Zhang, Shiling Yuan
Format: Article
Language:English
Published: MDPI AG 2023-09-01
Series:Molecules
Subjects:
water dissociation
hydrogen bond network
TiO<sub>2</sub>
ReaxFF
molecular dynamics simulation
Online Access:https://www.mdpi.com/1420-3049/28/19/6823

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