Link to the University of Pittsburgh Homepage
Link to the University Library System Homepage Link to the Contact Us Form

CO<inf>2</inf> adsorption on TiO<inf>2</inf>(101) anatase: A dispersion-corrected density functional theory study

Sorescu, DC and Al-Saidi, WA and Jordan, KD (2011) CO<inf>2</inf> adsorption on TiO<inf>2</inf>(101) anatase: A dispersion-corrected density functional theory study. Journal of Chemical Physics, 135 (12). ISSN 0021-9606

[img] Plain Text (licence)
Available under License : See the attached license file.

Download (1kB)


Adsorption, diffusion, and dissociation of CO2 on the anatase (101) surface were investigated using dispersion-corrected density functional theory. On the oxidized surface several different local minima were identified of which the most stable corresponds to a CO2 molecule adsorbed at a five-fold coordinated Ti site in a tilted configuration. Surface diffusion is characterized by relatively small activation barriers. Preferential diffusion takes place along Ti rows and involves a cartwheel type of motion. The presence of a bridging oxygen defect or a surface interstitial Ti atom allows creation of several new strong binding configurations the most stable of which have bent CO2 structures with simultaneous bonding to two surface Ti atoms. Subsurface oxygen vacancy or interstitial Ti defects are found to enhance the bonding of CO2 molecules to the surface. CO2 dissociation from these defect sites is calculated to be exothermic with barriers less than 21 kcalmol. The use of such defects for catalytic activation of CO2 on anatase (101) surface would require a mechanism for their regeneration. © 2011 American Institute of Physics.


Social Networking:
Share |


Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Sorescu, DCdsorescu@pitt.eduDSORESCU
Al-Saidi, WA
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 28 September 2011
Date Type: Publication
Journal or Publication Title: Journal of Chemical Physics
Volume: 135
Number: 12
DOI or Unique Handle: 10.1063/1.3638181
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0021-9606
MeSH Headings: Adsorption; Carbon Dioxide--chemistry; Quantum Theory; Surface Properties; Titanium--chemistry
PubMed ID: 21974546
Date Deposited: 12 Nov 2012 15:04
Last Modified: 08 Jun 2022 19:55


Monthly Views for the past 3 years

Plum Analytics

Actions (login required)

View Item View Item