Density functional theory study on adsorption of thiophene on TiO2 anatase (0 0 1) surfaces

Jiahua Guo, Shingo Watanabe, Michael John Janik, Xiaoliang Ma, Chunshan Song

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

In order to develop a fundamental understanding of the adsorption mechanism of thiophenic compounds on TiO2-based adsorbents for ultra-deep desulfurization of liquid hydrocarbon fuels, a density functional theory (DFT) study was conducted on the adsorption of thiophene over the TiO2 anatase (0 0 1) surface. The perfect, O-poor (with oxygen vacancies), and O-rich (with activated O2 on the surface) anatase (0 0 1) surfaces were built, and the interaction of thiophene molecule with these surfaces was examined. The adsorption configuration and adsorption energy on the different surfaces and sites were estimated. The results showed that thiophene may be adsorbed on both the perfect and O-poor surfaces through an interaction between the Ti cations on the surface and the S atom in thiophene, whereas on the O-rich surface through an interaction of the activated O atoms (the dissociatively or associatively adsorbed O2) on the surface with the S atom in thiophene to form a sulfone-like surface species. The adsorption of thiophene on the O-rich surface is significantly stronger than adsorption on the perfect and O-poor surfaces on the basis of the calculated adsorption energies. The results indicate that the activated O2 on the TiO2 anatase (0 0 1) surface may play an important role in the adsorption desulfurization over the TiO2-based adsorbents, and increased concentration of the activated O2 on the surface may result in improvement of the adsorption capacity of the adsorbents.

Original languageEnglish (US)
Pages (from-to)218-223
Number of pages6
JournalCatalysis Today
Volume149
Issue number1-2
DOIs
StatePublished - Jan 15 2010

Fingerprint

Thiophenes
Thiophene
Titanium dioxide
Density functional theory
Adsorption
Adsorbents
Desulfurization
titanium dioxide
Atoms
Sulfones
Oxygen vacancies
Hydrocarbons

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

Cite this

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title = "Density functional theory study on adsorption of thiophene on TiO2 anatase (0 0 1) surfaces",
abstract = "In order to develop a fundamental understanding of the adsorption mechanism of thiophenic compounds on TiO2-based adsorbents for ultra-deep desulfurization of liquid hydrocarbon fuels, a density functional theory (DFT) study was conducted on the adsorption of thiophene over the TiO2 anatase (0 0 1) surface. The perfect, O-poor (with oxygen vacancies), and O-rich (with activated O2 on the surface) anatase (0 0 1) surfaces were built, and the interaction of thiophene molecule with these surfaces was examined. The adsorption configuration and adsorption energy on the different surfaces and sites were estimated. The results showed that thiophene may be adsorbed on both the perfect and O-poor surfaces through an interaction between the Ti cations on the surface and the S atom in thiophene, whereas on the O-rich surface through an interaction of the activated O atoms (the dissociatively or associatively adsorbed O2) on the surface with the S atom in thiophene to form a sulfone-like surface species. The adsorption of thiophene on the O-rich surface is significantly stronger than adsorption on the perfect and O-poor surfaces on the basis of the calculated adsorption energies. The results indicate that the activated O2 on the TiO2 anatase (0 0 1) surface may play an important role in the adsorption desulfurization over the TiO2-based adsorbents, and increased concentration of the activated O2 on the surface may result in improvement of the adsorption capacity of the adsorbents.",
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Density functional theory study on adsorption of thiophene on TiO2 anatase (0 0 1) surfaces. / Guo, Jiahua; Watanabe, Shingo; Janik, Michael John; Ma, Xiaoliang; Song, Chunshan.

In: Catalysis Today, Vol. 149, No. 1-2, 15.01.2010, p. 218-223.

Research output: Contribution to journalArticle

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AB - In order to develop a fundamental understanding of the adsorption mechanism of thiophenic compounds on TiO2-based adsorbents for ultra-deep desulfurization of liquid hydrocarbon fuels, a density functional theory (DFT) study was conducted on the adsorption of thiophene over the TiO2 anatase (0 0 1) surface. The perfect, O-poor (with oxygen vacancies), and O-rich (with activated O2 on the surface) anatase (0 0 1) surfaces were built, and the interaction of thiophene molecule with these surfaces was examined. The adsorption configuration and adsorption energy on the different surfaces and sites were estimated. The results showed that thiophene may be adsorbed on both the perfect and O-poor surfaces through an interaction between the Ti cations on the surface and the S atom in thiophene, whereas on the O-rich surface through an interaction of the activated O atoms (the dissociatively or associatively adsorbed O2) on the surface with the S atom in thiophene to form a sulfone-like surface species. The adsorption of thiophene on the O-rich surface is significantly stronger than adsorption on the perfect and O-poor surfaces on the basis of the calculated adsorption energies. The results indicate that the activated O2 on the TiO2 anatase (0 0 1) surface may play an important role in the adsorption desulfurization over the TiO2-based adsorbents, and increased concentration of the activated O2 on the surface may result in improvement of the adsorption capacity of the adsorbents.

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