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:||DFT; Dye-sensitised cell; Titania||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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