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
|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
|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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