Self-Diffusion of Individual Adsorbed Water Molecules at Rutile (110) and Anatase (101) TiO<sub>2</sub> Interfaces from Molecular Dynamics

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...

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Bibliographic Details
Main Authors: Stephanie J. Boyd, Dáire O’Carroll, Yogeshwaran Krishnan, Run Long, Niall J. English
Format: Article
Language:English
Published: MDPI AG 2022-03-01
Series:Crystals
Subjects:
molecular dynamics
self-diffusion
interfacial structures mobility
water molecules
Online Access:https://www.mdpi.com/2073-4352/12/3/398

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https://www.mdpi.com/2073-4352/12/3/398

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