教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲LEE, MING-HSIEN (瀏覽個人網頁)

標題:A density functional theory study on the interaction between chemisorbed CO and S on Rh(111)
學年87
學期2
出版(發表)日期1999/07/20
作品名稱A density functional theory study on the interaction between chemisorbed CO and S on Rh(111)
作品名稱(其他語言)
著者Zhang, C. J.; Hu, P.; 李明憲; Lee, M. H.
單位淡江大學物理學系
出版者Elsevier
著錄名稱、卷期、頁數Surface Science 432(3), pp.305-315
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.
關鍵字Carbon monoxide;Density functional calculations;Poisoning effects;Rhodium;Sulfu
語言英文
ISSN0039-6028
期刊性質國外
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國別荷蘭
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