eprintid: 1432938 rev_number: 31 eprint_status: archive userid: 608 dir: disk0/01/43/29/38 datestamp: 2014-06-20 19:28:51 lastmod: 2021-09-20 00:09:04 status_changed: 2016-02-17 11:32:08 type: article metadata_visibility: show item_issues_count: 0 creators_name: O'Rourke, C creators_name: Bowler, DR title: DSSC anchoring groups: a surface dependent decision ispublished: pub divisions: UCL divisions: B04 divisions: C06 divisions: F60 keywords: Adsorption, Boronic Acids, Coloring Agents, Electric Power Supplies, Electrodes, Models, Molecular, Molecular Conformation, Phosphorous Acids, Solar Energy, Surface Properties, Titanium note: Copyright © 2014 IOP Publishing Ltd. abstract: 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 TiO₂ surface. Recent interest in exploiting the properties of differing TiO₂ 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 TiO₂ 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. date: 2014-05-14 official_url: http://dx.doi.org/10.1088/0953-8984/26/19/195302 vfaculties: VMPS oa_status: green full_text_type: other language: eng primo: open primo_central: open_green article_type_text: Journal Article verified: verified_manual elements_source: PubMed elements_id: 955446 doi: 10.1088/0953-8984/26/19/195302 lyricists_name: Bowler, David lyricists_id: DBOWL76 full_text_status: public publication: Journal of Physics: Condensed Matter volume: 26 number: 19 article_number: 195302 event_location: England issn: 1361-648X citation: O'Rourke, C; Bowler, DR; (2014) DSSC anchoring groups: a surface dependent decision. Journal of Physics: Condensed Matter , 26 (19) , Article 195302. 10.1088/0953-8984/26/19/195302 <https://doi.org/10.1088/0953-8984%2F26%2F19%2F195302>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1432938/1/Bowler_1403.4756v1.pdf