Citation

BibTex format

@inproceedings{Patel:2013:10.1557/opl.2013.628,
author = {Patel, M and Mallia, G and Harrison, NM},
doi = {10.1557/opl.2013.628},
pages = {20--25},
title = {The structure of water on rutile TiO2(110) for applications in solar hydrogen production: Towards a predictive model using hybrid-exchange density functional theory},
url = {http://dx.doi.org/10.1557/opl.2013.628},
year = {2013}
}

RIS format (EndNote, RefMan)

TY  - CPAPER
AB - Periodic hybrid-exchange density functional theory (DFT) simulations are used to develop a predictive model of the structure of water on the rutile TiO2(110) surface (θ ≤ 1 ML). A description of the adsorbed species is given: dissociated water molecules and either mixed or dissociative dimers. The behaviour of the adsorbates is rationalised by considering both direct intermolecular and surface-mediated interactions. Some of these results are then compared with those from water adsorption on the rutile SnO2(110) surface, isostructural to TiO2(110). Lastly, the electronic structure of the surface in contact with monolayer water (θ = 1 ML) reveals the contributions of adsorbate states involved in the photocatalytic reaction that controls the water oxidation process. © 2013 Materials Research Society.
AU - Patel,M
AU - Mallia,G
AU - Harrison,NM
DO - 10.1557/opl.2013.628
EP - 25
PY - 2013///
SN - 0272-9172
SP - 20
TI - The structure of water on rutile TiO2(110) for applications in solar hydrogen production: Towards a predictive model using hybrid-exchange density functional theory
UR - http://dx.doi.org/10.1557/opl.2013.628
ER -