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

doi:10.1021/jp302342t

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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Abstract

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 language	English (US)
Pages (from-to)	19755-19764
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	116
Issue number	37
DOIs	https://doi.org/10.1021/jp302342t
State	Published - Sep 20 2012

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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title = "A density functional theory and experimental study of CO 2 interaction with brookite TiO 2 ",

abstract = "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.",

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T1 - A density functional theory and experimental study of CO 2 interaction with brookite TiO 2

AU - Rodriguez, Monique M.

AU - Peng, Xihong

AU - Liu, Lianjun

AU - Li, Ying

AU - Andino, Jean

PY - 2012/9/20

Y1 - 2012/9/20

N2 - 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.

AB - 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.

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

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