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 TiO 2 (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 SnO 2 (110) surface, isostructural to TiO 2 (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 -