Title

Theoretical calculations of hydrogen adsorption by SnO2 (110) surface: Effect of doping and calcination

Authors

Authors

T. M. Inerbaev; Y. Kawazoe;S. Seal

Comments

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Abbreviated Journal Title

J. Appl. Phys.

Keywords

AUGMENTED-WAVE METHOD; 1ST-PRINCIPLES CALCULATIONS; OXYGEN VACANCIES; OXIDE; NANOPARTICLES; ENERGETICS; DEFECTS; Physics, Applied

Abstract

A pseudopotential plane-wave based density functional theory simulations of the hydrogen adsorption on rutile SnO2 (110) surface is reported. It is found that on doping with trivalent indium, the surface becomes unstable due to the formation of bridging oxygen vacancies. At sufficiently low doping level, the surface stabilizes at an oxygen vacancy to indium ratio of 1:2. Our calculations predict that at a higher doping level of 9 at. %, this ratio becomes larger, and point out a way to synthesize p-type conducting SnO2 thin films. The binding energy of SnO2 (110) surface with adsorbed hydrogen atoms display a maximum at 3-6 at. % of indium doping. This is in good agreement with the experimental results obtained from the SnO2-based hydrogen sensor's sensitivity measurements given by Drake et al. [J. Appl. Phys. 101, 104307 (2007)]. The theoretical modeling explains that the calcinations treatment can critically affect the sensitivity of the hydrogen sensor due to the enhancement of the binding energy between the SnO2 surface and the adsorbed hydrogen atoms. (C) 2010 American Institute of Physics. [doi:10.1063/1.3399565]

Journal Title

Journal of Applied Physics

Volume

107

Issue/Number

10

Publication Date

1-1-2010

Document Type

Article

Language

English

First Page

7

WOS Identifier

WOS:000278182400170

ISSN

0021-8979

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