1. Adsorption of Sulfur-Containing Species on LaCrO3(001) Surface: A First-Principles Study
- Author
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Yiqian Li, Zhe Lü, Yongjun Zhou, Wenhui Su, Q.-Y. Xie, Xingbao Zhu, and Bo Wei
- Subjects
Renewable Energy, Sustainability and the Environment ,Hydrogen sulfide ,Inorganic chemistry ,Rational design ,Energy Engineering and Power Technology ,Substrate (chemistry) ,Electron ,Anode ,chemistry.chemical_compound ,Adsorption ,chemistry ,Molecule ,Physical chemistry ,Density functional theory - Abstract
Density functional theory calculations are employed to investigate the adsorption of sulfur-containing species on the (001) surface of LaCrO3 (LCrO). Molecular adsorption is found to be stable with H2S binding preferentially at O site on the LaO-terminated surface. The adsorption of H2S molecule leads to the electrons transferring from the substrate to the molecule and the charges rearrangement within the molecule. In addition, the adsorption of the corresponding S-containing dissociated species (SH and S) is investigated. SH and S are found to be preferentially bind at the Cr site. We further predict the adsorption energies of sulfur-containing species increase following the sequence H2S
- Published
- 2013
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