TY  - JOUR
KW  - Adsorption
KW  -  Boronic Acids
KW  -  Coloring Agents
KW  -  Electric Power Supplies
KW  -  Electrodes
KW  -  Models
KW  -  Molecular
KW  -  Molecular Conformation
KW  -  Phosphorous Acids
KW  -  Solar Energy
KW  -  Surface Properties
KW  -  Titanium
JF  - Journal of Physics: Condensed Matter
A1  - O'Rourke, C
A1  - Bowler, DR
N1  - Copyright © 2014 IOP Publishing Ltd.
VL  - 26
ID  - discovery1432938
UR  - http://dx.doi.org/10.1088/0953-8984/26/19/195302
N2  - Electrodes in dye sensitised solar cells are typically nanocrystalline anatase TiO2 with a majority (1?0?1) surface exposed. Generally the sensitising dye employs a carboxylic anchoring moiety through which it adheres to the TiO? surface. Recent interest in exploiting the properties of differing TiO? electrode morphologies, such as rutile nanorods exposing the (1?1?0) surface and anatase electrodes with high percentages of the (0?0?1) surface exposed, begs the question of whether this anchoring strategy is best, irrespective of the majority surface exposed. Here we address this question by presenting density functional theory calculations contrasting the binding properties of two promising anchoring groups, phosphonic acid and boronic acid, to that of carboxylic acid. Anchor-electrode interactions are studied for the prototypical anatase (1?0?1) surface, along with the anatase (0?0?1) and rutile (1?1?0) surfaces. Finally the effect of using these alternative anchoring groups to bind a typical coumarin dye (NKX-2311) to these TiO? substrates is examined. Significant differences in the binding properties are found depending on both the anchor and surface, illustrating that the choice of anchor is necessarily dependent upon the surface exposed in the electrode. In particular the boronic acid is found to show the potential to be an excellent anchor choice for electrodes exposing the anatase (0?0?1) surface.
IS  - 19
AV  - public
TI  - DSSC anchoring groups: a surface dependent decision
SN  - 1361-648X
Y1  - 2014/05/14/
ER  -