Role of CeO2 addition to TiO2-based adsorbent in adsorptive desulfurization: A DFT study

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

Research output: Contribution to journalConference article

Abstract

A TixCe1-xO2 supported by alumina material was reported recently as a promising adsorbent for Adsorptive desulfurization (ADS) of liquid hydrocarbon fuels. This adsorbent offers good adsorption selectivity for sulfur compounds and good regenerability by using air. The ratios of Ti:Ce were optimized to 9:1 for the maximum adsorption capacity. Previous density functional theory (DFT) work studied adsorption of thiophene over TiO2 anatase (001) surfaces and found that thiophene could be adsorbed strongly by binding with oxidized (001) surfaces. However, the role of 10% CeO2 addition to the adsorbent, which increases the adsorption capacity of TiO2 anatase, remains to be clarified. In this work, first principle calculations were carried out to study the structural dependence of thiophenic compound adsorption over pure TiO2, pure CeO2, and Ce-doped TiO2. The results were correlated with the experimental observations to gain a deeper insight into the adsorptive mechanism of thiophenic compounds on the Ti0.9Ce0.1O2-based adsorbents.

Original languageEnglish (US)
JournalACS National Meeting Book of Abstracts
StatePublished - Dec 1 2010
Event240th ACS National Meeting and Exposition - Boston, MA, United States
Duration: Aug 22 2010Aug 26 2010

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Desulfurization
Adsorbents
Density functional theory
Adsorption
Thiophenes
Thiophene
Titanium dioxide
Sulfur Compounds
Sulfur compounds
Aluminum Oxide
Hydrocarbons
Alumina
Liquids
Air
titanium dioxide

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

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abstract = "A TixCe1-xO2 supported by alumina material was reported recently as a promising adsorbent for Adsorptive desulfurization (ADS) of liquid hydrocarbon fuels. This adsorbent offers good adsorption selectivity for sulfur compounds and good regenerability by using air. The ratios of Ti:Ce were optimized to 9:1 for the maximum adsorption capacity. Previous density functional theory (DFT) work studied adsorption of thiophene over TiO2 anatase (001) surfaces and found that thiophene could be adsorbed strongly by binding with oxidized (001) surfaces. However, the role of 10{\%} CeO2 addition to the adsorbent, which increases the adsorption capacity of TiO2 anatase, remains to be clarified. In this work, first principle calculations were carried out to study the structural dependence of thiophenic compound adsorption over pure TiO2, pure CeO2, and Ce-doped TiO2. The results were correlated with the experimental observations to gain a deeper insight into the adsorptive mechanism of thiophenic compounds on the Ti0.9Ce0.1O2-based adsorbents.",
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Role of CeO2 addition to TiO2-based adsorbent in adsorptive desulfurization : A DFT study. / Guo, Jiahua; Watanabe, Shingo; Janik, Michael John; Song, Chunshan.

In: ACS National Meeting Book of Abstracts, 01.12.2010.

Research output: Contribution to journalConference article

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T1 - Role of CeO2 addition to TiO2-based adsorbent in adsorptive desulfurization

T2 - A DFT study

AU - Guo, Jiahua

AU - Watanabe, Shingo

AU - Janik, Michael John

AU - Song, Chunshan

PY - 2010/12/1

Y1 - 2010/12/1

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AB - A TixCe1-xO2 supported by alumina material was reported recently as a promising adsorbent for Adsorptive desulfurization (ADS) of liquid hydrocarbon fuels. This adsorbent offers good adsorption selectivity for sulfur compounds and good regenerability by using air. The ratios of Ti:Ce were optimized to 9:1 for the maximum adsorption capacity. Previous density functional theory (DFT) work studied adsorption of thiophene over TiO2 anatase (001) surfaces and found that thiophene could be adsorbed strongly by binding with oxidized (001) surfaces. However, the role of 10% CeO2 addition to the adsorbent, which increases the adsorption capacity of TiO2 anatase, remains to be clarified. In this work, first principle calculations were carried out to study the structural dependence of thiophenic compound adsorption over pure TiO2, pure CeO2, and Ce-doped TiO2. The results were correlated with the experimental observations to gain a deeper insight into the adsorptive mechanism of thiophenic compounds on the Ti0.9Ce0.1O2-based adsorbents.

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