摘要
We employed density functional theory (DFT) calculations to examine the adsorption configurations and possible reaction paths for H2S on a Ge(100) surface. There are four reaction paths proposed for the decomposition of adsorbed H2S on a Ge(100) surface and the corresponding structural conformations are studied extensively. The present study shows two new possible products and a detailed reaction mechanism for H2S adsorption on a Ge(100) surface and the results are compared with our previous study of H2S adsorption on a Si(100) surface (J. Phy. Chem. C, 115, 2011, 19203). The density of states (DOS) and electron density difference (EDD) analyses are used to illustrate the interaction between S-containing species and surface Ge atoms.
原文 | 英語 |
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頁(從 - 到) | 3825-3832 |
頁數 | 8 |
期刊 | RSC Advances |
卷 | 5 |
發行號 | 5 |
DOIs | |
出版狀態 | 已發佈 - 2015 |
ASJC Scopus subject areas
- 一般化學
- 一般化學工程