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

Jiahua Guo; Shingo Watanabe; Xiaoliang Ma; Chunshan Song

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 proceeding › Conference 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 language	English (US)
Title of host publication	American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers
State	Published - 2008
Event	235th National Meeting of the American Chemical Society, ACS 2008 - New Orleans, LA, United States Duration: Apr 6 2008 → Apr 10 2008

Publication series

Name	ACS National Meeting Book of Abstracts
ISSN (Print)	0065-7727

Other

Other	235th National Meeting of the American Chemical Society, ACS 2008
Country/Territory	United States
City	New Orleans, LA
Period	4/6/08 → 4/10/08

All Science Journal Classification (ASJC) codes

General Chemistry
General Chemical Engineering

Cite this

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title = "Study on adsorption of thiophene over TiO2 anatase (001) surfaces using DFT calculations",

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.",

author = "Jiahua Guo and Shingo Watanabe and Xiaoliang Ma and Chunshan Song",

year = "2008",

language = "English (US)",

isbn = "9780841269859",

series = "ACS National Meeting Book of Abstracts",

booktitle = "American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers",

note = "235th National Meeting of the American Chemical Society, ACS 2008 ; Conference date: 06-04-2008 Through 10-04-2008",

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TY - GEN

T1 - Study on adsorption of thiophene over TiO2 anatase (001) surfaces using DFT calculations

AU - Guo, Jiahua

AU - Watanabe, Shingo

AU - Ma, Xiaoliang

AU - Song, Chunshan

PY - 2008

Y1 - 2008

N2 - 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.

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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M3 - Conference contribution

AN - SCOPUS:77955590880

SN - 9780841269859

T3 - ACS National Meeting Book of Abstracts

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

T2 - 235th National Meeting of the American Chemical Society, ACS 2008

Y2 - 6 April 2008 through 10 April 2008

ER -