TY - GEN
T1 - Influence of subsurface Ti interstitials on the reactivity of anatase (101)
AU - Aschauer, Ulrich
AU - Selloni, Annabella
PY - 2010/10/26
Y1 - 2010/10/26
N2 - We present density functional theory calculations on the effect of subsurface titanium interstitial defects on the adsorption of O2 and water on the anatase (101) surface. Our calculations show that for O2 the strength of the adsorption is largely determined by the availability of electronic charge at specific adsorption sites above the interstitial, whereas for water the adsorption is mainly influenced by defect induced surface distortions. In particular, we found that the presence of a shallow subsurface interstitial makes O2 adsorption very favorable, especially at surface 5-fold Ti sites above the defect, where the computed adsorption energy is as large as 2.5 eV. Lower lying interstitials have a less pronounced effect, since the excess electrons from the defect localize further down below the surface. For the case of water, instead, the adsorption energy does not depend significantly on the depth of the interstitial.
AB - We present density functional theory calculations on the effect of subsurface titanium interstitial defects on the adsorption of O2 and water on the anatase (101) surface. Our calculations show that for O2 the strength of the adsorption is largely determined by the availability of electronic charge at specific adsorption sites above the interstitial, whereas for water the adsorption is mainly influenced by defect induced surface distortions. In particular, we found that the presence of a shallow subsurface interstitial makes O2 adsorption very favorable, especially at surface 5-fold Ti sites above the defect, where the computed adsorption energy is as large as 2.5 eV. Lower lying interstitials have a less pronounced effect, since the excess electrons from the defect localize further down below the surface. For the case of water, instead, the adsorption energy does not depend significantly on the depth of the interstitial.
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U2 - 10.1117/12.862241
DO - 10.1117/12.862241
M3 - Conference contribution
AN - SCOPUS:77958081803
SN - 9780819482549
T3 - Proceedings of SPIE - The International Society for Optical Engineering
BT - Physical Chemistry of Interfaces and Nanomaterials IX
T2 - Physical Chemistry of Interfaces and Nanomaterials IX
Y2 - 4 August 2010 through 5 August 2010
ER -