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.
Sponsorship
European Commission Horizon 2020
European Commission - European Regional Development Fund