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Ab initio free energy of vacancy formation and mass-action kinetics in vis-active TiO2

Keith, J. Brandon and Wang, Hao and Fultz, Brent and Lewis, James P. (2008) Ab initio free energy of vacancy formation and mass-action kinetics in vis-active TiO2. Journal of Physics: Condensed Matter, 20 (2). Art. No. 022202. ISSN 0953-8984. doi:10.1088/0953-8984/20/02/022202.

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Recent reports have identified bulk defects such as oxygen vacancies as key players in visible-light photoactive TiO2. This would imply greater visible light absorption rates may be possible provided effective defect engineering can be achieved. To further this we have developed methods to simulate vacancy formation in bulk TiO2 using ab initio techniques. Initial results of these methods show an entropic reduction in the free energy of vacancy formation of 2.3 eV over a range of 266 K. The use of this result is illustrated by a 'toy' mass-action kinetics model which offers insight into vacancy concentration, rate constants, and enthalpy of reaction.

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Fultz, Brent0000-0002-6364-8782
Additional Information:© 2008 IOP Publishing Ltd. Received 3 September 2007, in final form 12 November 2007 Published 6 December 2007. Print publication: Issue 2 (16 January 2008). The calculations were run at the Ira and Mary Lou Fulton Supercomputing Laboratory. This work was supported under the Department of Energy grant DE-FG02-03ER46059 and the National Science Foundation grant DMR-0520547.
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Department of Energy (DOE)DE-FG02-03ER46059
Issue or Number:2
Record Number:CaltechAUTHORS:KEIjpcm08
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:9281
Deposited By: Archive Administrator
Deposited On:08 Dec 2007
Last Modified:12 Jul 2022 16:32

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