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 -