A first principles study of H2S adsorption and decomposition on a Ge(100) surface

作者：Teng Tsung Fan; Nachimuthu Santhanamoorthi; Hung Wei Hsiu; Jiang Jyh Chiang^*

来源：RSC Advances, 2015, 5(5): 3825-3832.

DOI：10.1039/c4ra08887e

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.

• 出版日期2015