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Carboxylate adsorption on rutile TiO2(100): Role of coulomb repulsion, relaxation, and steric hindrance

DOI: 10.1021/acs.jpcc.1c00892 DOI Help

Authors: Immad M. Nadeem (University College London; Diamond Light Source) , Laura Hargreaves (University College London) , George T. Harrison (University College London) , Hicham Idriss (University College London; SABIC-CRD at KAUST) , Alexander L. Shluger (University College London) , Geoff Thornton (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry C

State: Published (Approved)
Published: June 2021

Open Access Open Access

Abstract: Understanding the adsorption and photoactivity of acetic acid and trimethyl acetic acid on TiO2 surfaces is important for improving the performance of photocatalysts and dye-sensitized solar cells. Here we present a structural study of adsorption on rutile TiO2(100)-1 × 1 and -1 × 3 using Scanning Tunnelling Microscopy and Density Functional Theory calculations. Exposure of both terminations to acetic acid gives rise to a ×2 periodicity in the [001] direction (i.e., along Ti rows), with a majority ordered c(2 × 2) phase in the case of the 1 × 1 termination. The DFT calculations suggest that the preference of c(2 × 2) over the 2 × 1 periodicity found for TiO2(110)-1 × 1 can be attributed to an increase in interadsorbate Coulomb repulsion. Exposure of TiO2(100)-1 × 1 and -1 × 3 to trimethyl acetic acid gives rise to largely disordered structures due to steric effects, with quasi-order occurring in small areas and near step edges where these effects are reduced.

Journal Keywords: Organic acids; Oxides; Adsorption; Molecules; Organic compounds

Subject Areas: Chemistry

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Added On: 21/06/2021 08:15

Discipline Tags:

Organic Chemistry Physical Chemistry Chemistry

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