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AUGMENTED-WAVE METHOD; 1ST-PRINCIPLES CALCULATIONS; OXYGEN VACANCIES; OXIDE; NANOPARTICLES; ENERGETICS; DEFECTS; Physics
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Theoretical Calculations Of Hydrogen Adsorption By Sno2 (110) Surface: Effect Of Doping And Calcination, Talgat M. Inerbaev, Yoshiyuki Kawazoe, Sudipta Seal
Theoretical Calculations Of Hydrogen Adsorption By Sno2 (110) Surface: Effect Of Doping And Calcination, Talgat M. Inerbaev, Yoshiyuki Kawazoe, Sudipta Seal
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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 …