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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-09-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/28/19/6823 |