Journal
RSC ADVANCES
Volume 5, Issue 5, Pages 3825-3832Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra08887e
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Funding
- Ministry of Science and Technology, Taiwan [MOST 101-2113-M-011-004-MY3]
- National Center of High-Performance Computing, Institute of Nuclear Energy Research
- Atomic Energy Council in Taiwan
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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.
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