Self-Diffusion of Individual Adsorbed Water Molecules at Rutile (110) and Anatase (101) TiO<sub>2</sub> Interfaces from Molecular Dynamics
The distribution of individual water molecules’ self-diffusivities in adsorbed layers at TiO<sub>2</sub> surfaces anatase (101) and rutile (110) have been determined at 300 K for inner and outer adsorbed layers, via classical molecular-dynamics methods. The layered-water structure has be...
Main Authors: | Stephanie J. Boyd, Dáire O’Carroll, Yogeshwaran Krishnan, Run Long, Niall J. English |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-03-01
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Series: | Crystals |
Subjects: | |
Online Access: | https://www.mdpi.com/2073-4352/12/3/398 |
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