Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces

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Title: Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces
Authors: English, Niall J.
Kavathekar, Ritwik S.
MacElroy, J. M. Don
Permanent link: http://hdl.handle.net/10197/3742
Date: 12-Apr-2012
Abstract: Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hydrogen bonding kinetics of water in contact with rutile-(110), rutile-(101), rutile-(100), and anatase-(101) surfaces at room temperature (300 K). It was observed that anatase-(101) exhibits the longest-lived hydrogen bonds in terms of overall persistence, followed closely by rutile-(110). The relaxation times, defined as the integral of the autocorrelation of the hydrogen bond persistence function, were also larger for these two cases, while decay of autocorrelation function was slower. The increased number and overall persistence of hydrogen bonds in the adsorbed water monolayers at these surfaces, particularly for anatase-(101), may serve to promote possible water photolysis activity thereon.
Funding Details: Science Foundation Ireland
Other funder
Type of material: Journal Article
Publisher: Taylor and Francis
Copyright (published version): 2012 Taylor & Francis
Keywords: Molecular dynamics;Titania;Water;Hydrogen bonds
Subject LCSH: Molecular dynamics
Titanium dioxide
Hydrogen bonding
Water
DOI: 10.1080/00268976.2012.683888
Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection
CSCB Research Collection

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