Density functional theory study on the role of ceria addition in Ti xCe 1-xO 2 adsorbents for thiophene adsorption

Jiahua Guo, Michael John Janik, Chunshan Song

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23 Scopus citations

Abstract

A Ti xCe 1-xO 2-based material has been reported as a potential adsorbent for ultradeep adsorptive desulfurization of liquid hydrocarbon fuels. To understand the roles of TiO 2 and CeO 2 in the adsorbent, density functional theory (DFT) calculations examined the energetics of adsorption site formation and corresponding thiophene adsorption energies on surfaces of TiO 2 anatase, CeO 2, and Ce-doped anatase. Compared with pure anatase surfaces, thiophene binds more strongly to Ce-doped anatase surfaces. O-rich sites (with activated O 2) bind strongly to thiophene, but the formation of the O-rich sites is favored only on higher energy surfaces such as anatase (001) and ceria (100). The formation of a Ti xCe 1-xO 2 mixed surface decreases the relative surface formation energy of anatase (001), and thus a greater fraction of the (001) facet could be exposed on the adsorbent. Ceria may also act as an oxygen storage reservoir, providing oxygen for the formation of O-rich sites that strongly adsorb thiophenic species.

Original languageEnglish (US)
Pages (from-to)3457-3466
Number of pages10
JournalJournal of Physical Chemistry C
Volume116
Issue number5
DOIs
StatePublished - Feb 9 2012

All Science Journal Classification (ASJC) codes

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

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