Binding of bi-isonicotinic acid to anatase TiO2 (101)

被引：49

作者：

Persson, P

Lunell, S

机构：

[1] Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden

[2] Univ Coll Gavle, S-80006 Gavle, Sweden

来源：

SOLAR ENERGY MATERIALS AND SOLAR CELLS | 2000年 / 63卷 / 02期

关键词：

Gratzel solar cell; bi-isonicotinic acid; anatase TiO-2 (101) surface; quantum chemical calculations; semiconductor-sensitizer linking;

D O I：

10.1016/S0927-0248(99)00169-5

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

The interaction between dye and semiconductor is a central aspect of dye-sensitized solar cells. We have in this payer studied the binding of the common ligand bi-isonicotinic acid (4,4'-dicarboxy-2,2'-bipyridine) to TiO-2 anatase (101) surfaces by means of quantum chemical calculations. Different adsorption models were studied with carboxyl oxygens binding to surface Ti atoms, and the acidic protons bonded to surface oxygens. A moderately deformed surface-binding ligand with two 2 M-bidentate (bridge) dye-surface bonds is found to be more favourable than both the currently prevailing dye-sensitization model of an undeformed 1 M-monodentate tester) binding adsorbate structure, and a 1 M-bidentate surface-binding adsorbate structure, (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：139 / 148

页数：10

相关论文

共 20 条

[1] The adsorption and dissociation of ROH molecules on TiO2(110) [J].

Bates, SP ;

Kresse, G ;

Gillan, MJ .

SURFACE SCIENCE, 1998, 409 (02) :336-349

[2] LARGE UNIT-CELL CALCULATIONS OF SOLIDS IN CNDO APPROXIMATION [J].

EVARESTOV, RA ;

LOVCHIKOV, VA .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1977, 79 (02) :743-751

[3] The orientation of acetate on a TiO2(110) surface [J].

Guo, Q ;

Cocks, I ;

Williams, EM .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (07) :2924-2931

[4] LIGHT-INDUCED REDOX REACTIONS IN NANOCRYSTALLINE SYSTEMS [J].

HAGFELDT, A ;

GRATZEL, M .

CHEMICAL REVIEWS, 1995, 95 (01) :49-68

[5] Li and Na diffusion in TiO2 from quantum chemical theory versus electrochemical experiment [J].

Lunell, S ;

Stashans, A ;

Ojamae, L ;

Lindstrom, H ;

Hagfeldt, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (31) :7374-7380

[6] MOLECULAR-LEVEL ELECTRON-TRANSFER AND EXCITED-STATE ASSEMBLIES ON SURFACES OF METAL-OXIDES AND GLASS [J].

MEYER, TJ ;

MEYER, GJ ;

PFENNIG, BW ;

SCHOONOVER, JR ;

TIMPSON, CJ ;

WALL, JF ;

KOBUSCH, C ;

CHEN, XH ;

PEEK, BM ;

WALL, CG ;

OU, W ;

ERICKSON, BW ;

BIGNOZZI, CA .

INORGANIC CHEMISTRY, 1994, 33 (18) :3952-3964

[7] IMPORTANCE OF BINDING STATES BETWEEN PHOTOSENSITIZING MOLECULES AND THE TIO2 SURFACE FOR EFFICIENCY IN A DYE-SENSITIZED SOLAR-CELL [J].

MURAKOSHI, K ;

KANO, G ;

WADA, Y ;

YANAGIDA, S ;

MIYAZAKI, H ;

MATSUMOTO, M ;

MURASAWA, S .

JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1995, 396 (1-2) :27-34

[8] CONVERSION OF LIGHT TO ELECTRICITY BY CIS-X2BIS(2,2'-BIPYRIDYL-4,4'-DICARBOXYLATE)RUTHENIUM(II) CHARGE-TRANSFER SENSITIZERS (X = CL-, BR-, I-, CN-, AND SCN-) ON NANOCRYSTALLINE TIO2 ELECTRODES [J].

NAZEERUDDIN, MK ;

KAY, A ;

RODICIO, I ;

HUMPHRYBAKER, R ;

MULLER, E ;

LISKA, P ;

VLACHOPOULOS, N ;

GRATZEL, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (14) :6382-6390

[9] A LOW-COST, HIGH-EFFICIENCY SOLAR-CELL BASED ON DYE-SENSITIZED COLLOIDAL TIO2 FILMS [J].

OREGAN, B ;

GRATZEL, M .

NATURE, 1991, 353 (6346) :737-740

[10] Adsorption of bi-isonicotinic acid on rutile TiO2(110) [J].

Patthey, L ;

Rensmo, H ;

Persson, P ;

Westermark, K ;

Vayssieres, L ;

Stashans, A ;

Petersson, Å ;

Brühwiler, PA ;

Siegbahn, H ;

Lunell, S ;

Mårtensson, N .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (12) :5913-5918