Study on adsorption of thiophene over TiO2 anatase (001) surfaces using DFT calculations

Jiahua Guo, Shingo Watanabe, Xiaoliang Ma, Chunshan Song

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

TiO2-based material was reported as a promising catalyst for desulfurization at ambient conditions. In this work, the adsorption of thiophene over the TiO2 anatase (001) surface, as well as O-poor and O-rich surfaces, has been studied by using the first principles density function theory calculations. The adsorption on the perfect surface is relatively weak according to the estimated adsorption energy, while the adsorption on the O-rich surface through S-O bonds is the strongest. The adsorption on the O-rich surface also results in electron transferring and the S-C bonds in thiophene weakening. The results are in agreement with the experimental results that the pretreatment of the TiO2-based adsorbent with oxygen improved the adsorption capacity of the adsorbent.

Original languageEnglish (US)
Title of host publicationAmerican Chemical Society - 235th National Meeting, Abstracts of Scientific Papers
StatePublished - 2008
Event235th National Meeting of the American Chemical Society, ACS 2008 - New Orleans, LA, United States
Duration: Apr 6 2008Apr 10 2008

Other

Other235th National Meeting of the American Chemical Society, ACS 2008
CountryUnited States
CityNew Orleans, LA
Period4/6/084/10/08

Fingerprint

Thiophenes
Thiophene
Discrete Fourier transforms
Titanium dioxide
Adsorption
Adsorbents
Desulfurization
Probability density function
titanium dioxide
Oxygen
Catalysts
Electrons

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Guo, J., Watanabe, S., Ma, X., & Song, C. (2008). Study on adsorption of thiophene over TiO2 anatase (001) surfaces using DFT calculations. In American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers
Guo, Jiahua ; Watanabe, Shingo ; Ma, Xiaoliang ; Song, Chunshan. / Study on adsorption of thiophene over TiO2 anatase (001) surfaces using DFT calculations. American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers. 2008.
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Guo, J, Watanabe, S, Ma, X & Song, C 2008, Study on adsorption of thiophene over TiO2 anatase (001) surfaces using DFT calculations. in American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers. 235th National Meeting of the American Chemical Society, ACS 2008, New Orleans, LA, United States, 4/6/08.

Study on adsorption of thiophene over TiO2 anatase (001) surfaces using DFT calculations. / Guo, Jiahua; Watanabe, Shingo; Ma, Xiaoliang; Song, Chunshan.

American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers. 2008.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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AB - TiO2-based material was reported as a promising catalyst for desulfurization at ambient conditions. In this work, the adsorption of thiophene over the TiO2 anatase (001) surface, as well as O-poor and O-rich surfaces, has been studied by using the first principles density function theory calculations. The adsorption on the perfect surface is relatively weak according to the estimated adsorption energy, while the adsorption on the O-rich surface through S-O bonds is the strongest. The adsorption on the O-rich surface also results in electron transferring and the S-C bonds in thiophene weakening. The results are in agreement with the experimental results that the pretreatment of the TiO2-based adsorbent with oxygen improved the adsorption capacity of the adsorbent.

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Guo J, Watanabe S, Ma X, Song C. Study on adsorption of thiophene over TiO2 anatase (001) surfaces using DFT calculations. In American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers. 2008