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

Authors :
Songqing Hu
Shuangqing Sun
Youguo Yan
Shenghui Chen
Bingjie Lian
Yunfei Ma
Source :
Surface Science. 620:51-58
Publication Year :
2014
Publisher :
Elsevier BV, 2014.

Abstract

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 S Cu 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 S H bonds in H2S are low and similar (approximately 10.15 kcal/mol). In the dissociation of H2S, Cu atoms attract electrons from H S bond which leads the bond-breaking.

Details

ISSN :
00396028
Volume :
620
Database :
OpenAIRE
Journal :
Surface Science
Accession number :
edsair.doi...........3b2db459623b82aef2f49e76a6b6a40a
Full Text :
https://doi.org/10.1016/j.susc.2013.10.014