A systematic study via ab-initio MD of the effect solvation by room temperature ionic liquid has on the structure of a chromophore-titania interface

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Title: A systematic study via ab-initio MD of the effect solvation by room temperature ionic liquid has on the structure of a chromophore-titania interface
Authors: Byrne, Aaron
English, Niall J.
Permanent link: http://hdl.handle.net/10197/9743
Date: Jan-2018
Online since: 2019-03-29T16:33:55Z
Abstract: Ab-initio, density functional theory (DFT)-based molecular dynamics (MD) has been carried out to investigate the effect with which the choice of functional has on the structural properties of a [bmim]+[NTf2]− room-temperature ionic liquid (RTIL), solvating a N719 sensitising dye adsorbed onto an anatase-titania (1 0 1) surface. A systematic, fully crossed study has been carried out, comparing the BLYP and PBE functionals, both unsolvated and solvated by the RTIL as well as with and without Grimme D3 dispersion corrections.
Funding Details: European Commission Horizon 2020
European Commission - European Regional Development Fund
Science Foundation Ireland
Type of material: Journal Article
Publisher: Elsevier
Journal: Computational Materials Science
Volume: 141
Start page: 193
End page: 206
Copyright (published version): 2017 Elsevier
Keywords: DFTDye-sensitised cellTitania
DOI: 10.1016/j.commatsci.2017.08.047
Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Physics Research Collection
CASL Research Collection
Chemical and Bioprocess Engineering Research Collection

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