The adsorption and dissociation of H₂S on Cu(100) surface: A DTF study

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• 作者：Shenghui Chen ; Shuangqing Sun ; Bingjie Lian ; Yunfei Ma ; Youguo Yan ; Songqing Hu
• 关键词：H2S ; Density functional theory ; Adsorption ; Dissociation
• 刊名：Surface Science
• 出版年：February, 2014
• 年：2014
• 卷：620
• 期：Complete
• 页码：51-58
• 全文大小：1541 K

文摘

Density functional theory was used to investigate the adsorption of H₂S and H/HS, H/H/S on Cu(100). The pathways and transition states of H₂S dissociation were also studied. Results show that H₂S prefers the top site, while H, S and HS prefer the hollow site during the adsorption process. H₂S, HS and S can chemisorb on Cu(100) through the SCu bond due to the hybridization of the s, p orbit of S and the d orbit of Cu. The order of the adsorption energy for three forms is as follows: H/H/S, H/HS and H₂S. In addition, the dissociation of H₂S molecule on Cu(100) is thought to be an exothermic process. The activation energy of the first and second SH bonds in H₂S are low and similar (approximately 10.15 kcal/mol). In the dissociation of H₂S, Cu atoms attract electrons from HS bond which leads the bond-breaking.