Adsorption of Sulfur-Containing Species on LaCrO3 (001) Surface: A First-Principles Study

作者：Zhou Y J; Lu Z^*; Wei B; Zhu X B; Xie Q Y; Li Y Q; Su W H

来源：Fuel Cells, 2013, 13(6): 1040-1047.

DOI：10.1002/fuce.201300078

• Adsorption
• Density Function Theory
• First-Principles
• Hydrogen Sulfide
• Solid Oxide Fuel Cells

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<SH<S for all the adsorption sites on LCrO (001) surface. Based on the adsorption energy comparison, LCrO is more sulfur-tolerant than traditional Ni-based anode materials, which is qualitatively in line with available experimental results. This study provides a scientific basis for rational design of sulfur-tolerant anode materials for SOFCs.

• 出版日期2013-12
• 单位哈尔滨工业大学; 沈阳航空航天大学