Defining the Role of Excess Electrons in the Surface Chemistry of TiO2

Journal Article · Thu Apr 08 04:00:00 EDT 2010 · Journal of Physical Chemistry C, 114(13):5891-5897

DOI:https://doi.org/10.1021/jp101155t· OSTI ID:978934

Deskins, N Aaron; Rousseau, Roger J; Dupuis, Michel

We have performed a systematic study of the role of excess electrons resulting from points defects such as oxygen vacancies, bridging row hydroxyls, and interstitial Ti species in TiO2 on adsorbed surface species using density functional theory. Strong charge transfer to adsorbates affects significantly their binding and reactivity. Specifically we examined the adsorption and reactivity of O2 in detail. We also present a generalization of these findings for a variety of species by characterizing the Lewis acid/base properties of the surface/adsorbate complex: when the electronegativity of the adsorbate is greater than the surface electronegativity (or work function) charge transfer from the reduced surface to the absorbate occurs. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Chemical Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 978934
• Report Number(s): PNNL-SA-67300; KC0302010
• Journal Information: Journal of Physical Chemistry C, 114(13):5891-5897, Journal Name: Journal of Physical Chemistry C, 114(13):5891-5897 Journal Issue: 13 Vol. 114; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ADSORPTION
CHEMISTRY
DEFECTS
ELECTRONEGATIVITY
ELECTRONS
FUNCTIONALS
INTERSTITIALS
OXYGEN
VACANCIES
WORK FUNCTIONS