A first-principles analysis for sulfur tolerance of CeO 2 in solid oxide fuel cells

Hsin Tsung Chen, YongMan Choi*, Meilin Liu, Ming-Chang Lin

*此作品的通信作者

研究成果: Article同行評審

58 引文 斯高帕斯(Scopus)

摘要

The mechanism for H 2S-CeO 2(111) interactions in solid oxide fuel cells (SOFCs) has been investigated by using periodic density functional theory (DFT) calculations. In order to properly characterize the effect of the localization of Ce 4f states on the interactions, DFT + U calculations were applied. Adsorption of H2S, SH, and atomic S was initially examined to locate energetically favorable intermediates. The species adsorb favorably at the Ce-top, O-top, and Ce-O bridging sites, respectively. Potential energy profiles for the H 2SCeO 2 (111) interactions along the three product channels producing H 2, H 2O, and SO 2 were constructed using the nudged elastic band (NEB) method. Calculations show that H 2S weakly bounds on CeO 2(111) with a small binding energy, followed by dehydrogenation processes, forming surface sulfur species with an exothermicity of 29.9 kcal/mol. Molecular-level calculations demonstrated that the SO 2-forming pathway is energetically most favorable.

原文English
頁(從 - 到)11117-11122
頁數6
期刊Journal of Physical Chemistry C
111
發行號29
DOIs
出版狀態Published - 26 七月 2007

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