A density functional theory and experimental study of CO 2 interaction with brookite TiO 2

Monique M. Rodriguez, Xihong Peng, Lianjun Liu, Ying Li, Jean Andino

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73 Scopus citations


The interactions of CO 2 with the (210) surface of brookite TiO 2 were studied using first-principle calculations on cluster and periodic slab systems. Charge and spin density analyses were implemented to determine if charge transfer to the CO 2 molecule occurred and whether this charge transfer was comparable to that seen with the anatase TiO 2 (101) surface. Although the brookite (210) surface provided energetically similar CO 2 interactions as compared to the anatase (101) surface, the brookite surface had negligible charge transfer to the CO 2 molecule. This result suggests that unmodified brookite is not a suitable catalyst for the reduction of CO 2. However, the results also suggest that modification of the brookite surface through the creation of oxygen vacancies may lead to enhancements in CO 2 reduction. The computational results were supported with laboratory data for CO 2 interaction with perfect brookite and oxygen-deficient brookite. The laboratory data, generated using diffuse reflectance Fourier transform infrared spectroscopy, confirms the presence of CO 2 - at significant levels on the oxygen-deficient brookite.

Original languageEnglish (US)
Pages (from-to)19755-19764
Number of pages10
JournalJournal of Physical Chemistry C
Issue number37
StatePublished - Sep 20 2012

ASJC Scopus subject areas

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


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