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

doi:10.1039/c4ra08887e

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^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

7 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.

Original language	English
Pages (from-to)	3825-3832
Number of pages	8
Journal	RSC Advances
Volume	5
Issue number	5
DOIs	https://doi.org/10.1039/c4ra08887e
Publication status	Published - 2015

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering

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

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.",

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T1 - A first principles study of H2S adsorption and decomposition on a Ge(100) surface

AU - Teng, Tsung Fan

AU - Nachimuthu, Santhanamoorthi

AU - Hung, Wei Hsiu

AU - Jiang, Jyh Chiang

N1 - Publisher Copyright: © The Royal Society of Chemistry 2015.

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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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U2 - 10.1039/c4ra08887e

DO - 10.1039/c4ra08887e

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JO - RSC Advances

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

Abstract

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