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- W1974466745 abstract "We present a computational investigation of spherical anatase nanoparticles with size ranging from 1.5 to 2.4 nm using density functional theory. Our results show that structural changes only occur within one or two unit cells from the surface regardless of the size of the nanoparticle. Hence, as the size of the nanoparticle increases, the effect of surface reconstruction penetrating into the interior obviously decreases and anatase nanoparticles rapibly obtain bulk-like structure for increasing size. Analysis of the nanoparticles in our work indicates that the frontier orbitals (so-called HOMOs) are mostly localized on low-coordinated Ti atoms which are located on corner positions of nanoparticles. These corner positions solely consist of 4-coordinated Ti atom lack of bridge oxygen atoms. These low-coordinated positions are the most energetically favored adsorption sites for water. The frontier orbitals located at these low-coordinated Ti sites become more localized with increased nanoparticle size resulting in increasing binding energy for water adsorption." @default.
- W1974466745 created "2016-06-24" @default.
- W1974466745 creator A5042561548 @default.
- W1974466745 creator A5089429798 @default.
- W1974466745 date "2009-08-28" @default.
- W1974466745 modified "2023-10-17" @default.
- W1974466745 title "Localization of Frontier Orbitals on Anatase Nanoparticles Impacts Water Adsorption" @default.
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- W1974466745 doi "https://doi.org/10.1021/jp905489s" @default.
- W1974466745 hasPublicationYear "2009" @default.
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