Theoretical study of H2S dissociation and sulfur oxidation on a W(111) surface

Shih Feng Peng, Jia Jen Ho

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Density functional theory calculations were employed to investigate the dissociative adsorption of molecular H2S on a W(111) surface. The energy minimum of the adsorbed H2S was identified to bind preferentially at the top site. The adsorption sites of other S moieties (SH and S) were also examined, and they were found predominately at the bridge sites between first and second layers and the bridge sites between second and third layers, respectively. The binding of H2S and its S-containing species is stronger on the W(111) surface than on other metal surfaces, such as Pd, Ni, Cu, Au, Ag, and Ir. The elementary reactions of successive abstraction of H from H2S on the surface were examined. We also extend our study to the oxidation reaction of the adsorbed S by adding gaseous oxygen to the surface, which will react with S and eventually form SO2 and then desorb from the surface. Our results show that the above H2S dissociation and sulfur oxidation reactions do not bear high energy barriers and the overall reactions are exothermic on the W(111) surface.

Original languageEnglish
Pages (from-to)19489-19495
Number of pages7
JournalJournal of Physical Chemistry C
Volume114
Issue number45
DOIs
Publication statusPublished - 2010 Nov 18

Fingerprint

Sulfur
sulfur
dissociation
Oxidation
oxidation
adsorption
exothermic reactions
Adsorption
Exothermic reactions
bears
Energy barriers
metal surfaces
Density functional theory
density functional theory
Metals
Oxygen
energy
oxygen

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Theoretical study of H2S dissociation and sulfur oxidation on a W(111) surface. / Peng, Shih Feng; Ho, Jia Jen.

In: Journal of Physical Chemistry C, Vol. 114, No. 45, 18.11.2010, p. 19489-19495.

Research output: Contribution to journalArticle

@article{b50ec61f6d9446ddbf5049aec78e81b5,
title = "Theoretical study of H2S dissociation and sulfur oxidation on a W(111) surface",
abstract = "Density functional theory calculations were employed to investigate the dissociative adsorption of molecular H2S on a W(111) surface. The energy minimum of the adsorbed H2S was identified to bind preferentially at the top site. The adsorption sites of other S moieties (SH and S) were also examined, and they were found predominately at the bridge sites between first and second layers and the bridge sites between second and third layers, respectively. The binding of H2S and its S-containing species is stronger on the W(111) surface than on other metal surfaces, such as Pd, Ni, Cu, Au, Ag, and Ir. The elementary reactions of successive abstraction of H from H2S on the surface were examined. We also extend our study to the oxidation reaction of the adsorbed S by adding gaseous oxygen to the surface, which will react with S and eventually form SO2 and then desorb from the surface. Our results show that the above H2S dissociation and sulfur oxidation reactions do not bear high energy barriers and the overall reactions are exothermic on the W(111) surface.",
author = "Peng, {Shih Feng} and Ho, {Jia Jen}",
year = "2010",
month = "11",
day = "18",
doi = "10.1021/jp1084058",
language = "English",
volume = "114",
pages = "19489--19495",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "45",

}

TY - JOUR

T1 - Theoretical study of H2S dissociation and sulfur oxidation on a W(111) surface

AU - Peng, Shih Feng

AU - Ho, Jia Jen

PY - 2010/11/18

Y1 - 2010/11/18

N2 - Density functional theory calculations were employed to investigate the dissociative adsorption of molecular H2S on a W(111) surface. The energy minimum of the adsorbed H2S was identified to bind preferentially at the top site. The adsorption sites of other S moieties (SH and S) were also examined, and they were found predominately at the bridge sites between first and second layers and the bridge sites between second and third layers, respectively. The binding of H2S and its S-containing species is stronger on the W(111) surface than on other metal surfaces, such as Pd, Ni, Cu, Au, Ag, and Ir. The elementary reactions of successive abstraction of H from H2S on the surface were examined. We also extend our study to the oxidation reaction of the adsorbed S by adding gaseous oxygen to the surface, which will react with S and eventually form SO2 and then desorb from the surface. Our results show that the above H2S dissociation and sulfur oxidation reactions do not bear high energy barriers and the overall reactions are exothermic on the W(111) surface.

AB - Density functional theory calculations were employed to investigate the dissociative adsorption of molecular H2S on a W(111) surface. The energy minimum of the adsorbed H2S was identified to bind preferentially at the top site. The adsorption sites of other S moieties (SH and S) were also examined, and they were found predominately at the bridge sites between first and second layers and the bridge sites between second and third layers, respectively. The binding of H2S and its S-containing species is stronger on the W(111) surface than on other metal surfaces, such as Pd, Ni, Cu, Au, Ag, and Ir. The elementary reactions of successive abstraction of H from H2S on the surface were examined. We also extend our study to the oxidation reaction of the adsorbed S by adding gaseous oxygen to the surface, which will react with S and eventually form SO2 and then desorb from the surface. Our results show that the above H2S dissociation and sulfur oxidation reactions do not bear high energy barriers and the overall reactions are exothermic on the W(111) surface.

UR - http://www.scopus.com/inward/record.url?scp=78650407683&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=78650407683&partnerID=8YFLogxK

U2 - 10.1021/jp1084058

DO - 10.1021/jp1084058

M3 - Article

AN - SCOPUS:78650407683

VL - 114

SP - 19489

EP - 19495

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 45

ER -