A density functional theory study on the interaction between chemisorbed CO and S on Rh(111)

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/27919

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题名:	A density functional theory study on the interaction between chemisorbed CO and S on Rh(111)
作者:	Zhang, C. J.;Hu, P.;李明憲;Lee, M. H.
贡献者:	淡江大學物理學系
关键词:	Carbon monoxide;Density functional calculations;Poisoning effects;Rhodium;Sulfu
日期:	1999-07-20
上传时间:	2009-12-31 10:52:29 (UTC+8)
出版者:	Elsevier
摘要:	Density functional theory calculations are carried out for Rh(111)-p(2×2)-CO, Rh(111)-p(2×2)-S, Rh(111)-p(2×2)-(S+CO), Rh(111)-p(3×3)-CO, Rh(111)-p(3×3)-S and Rh(111)-p(3×3)-(S+CO), aiming to shed some light on the S poisoning effect. Geometrical structures of these systems are optimized and chemisorption energies are determined. The presence of S does not significantly influence the geometrical structure and chemisorption energy of CO and vice versa, which strongly suggests that the interaction between CO and S on the Rh(111) surface is mainly short-range in nature. The long range electronic effect for the dramatic attenuation of the CO methanation activity by sulfur is likely to be incorrect. It is suggested that an ensemble effect may be dominant in the catalytic deactivation.
關聯:	Surface Science 432(3), pp.305-315
DOI:	10.1016/S0039-6028(99)00604-4
显示于类别:	[物理學系暨研究所] 期刊論文

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