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

Tsung Fan Teng, Santhanamoorthi Nachimuthu, Wei-Hsiu Hung, Jyh Chiang Jiang

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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. This journal is

Original languageEnglish
Pages (from-to)3825-3832
Number of pages8
JournalRSC Advances
Volume5
Issue number5
DOIs
Publication statusPublished - 2015 Jan 1

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Decomposition
Adsorption
Density functional theory
Carrier concentration
Conformations
Atoms

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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A first principles study of H2S adsorption and decomposition on a Ge(100) surface. / Teng, Tsung Fan; Nachimuthu, Santhanamoorthi; Hung, Wei-Hsiu; Jiang, Jyh Chiang.

In: RSC Advances, Vol. 5, No. 5, 01.01.2015, p. 3825-3832.

Research output: Contribution to journalArticle

Teng, Tsung Fan ; Nachimuthu, Santhanamoorthi ; Hung, Wei-Hsiu ; Jiang, Jyh Chiang. / A first principles study of H2S adsorption and decomposition on a Ge(100) surface. In: RSC Advances. 2015 ; Vol. 5, No. 5. pp. 3825-3832.
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