期刊
SURFACE SCIENCE
卷 620, 期 -, 页码 51-58出版社
ELSEVIER
DOI: 10.1016/j.susc.2013.10.014
关键词
H2S; Density functional theory; Adsorption; Dissociation
资金
- Fundamental Research Funds for the Central Universities [27R1110050A]
- CNPC Innovation Foundation [2011D-5006-0202]
- Natural Science Foundation of Shandong Province, China [ZR2012BM010]
- National Natural Science Foundation of China [51201183]
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. (C) 2013 Elsevier B.V. All rights reserved.
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