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