Platinum nanoparticles on different types of titanium dioxide surface: A quantum-chemical modeling |
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Authors: | A S Zyubin T S Zyubina Yu A Dobrovol’skii A A Bel’mesov V M Volokhov |
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Institution: | 1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432, Russia
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Abstract: | The interaction of a Pt29 nanoparticle with pristine and reduced TiO2 (110), (100), (101), and (100) surfaces in the rutile and anatase modifications has been modeled by the density functional theory method within the generalized gradient approximation (GGA). It has been demonstrated that the interaction energy of platinum particles with stoichiometric surfaces of titanium dioxide crystals is noticeably lower than for tin dioxide crystals. Like for SnO2, the reduction of the surface leads in some cases to a significant increase in the energy of interaction with platinum. The reoxidation of such structures should result in platinum fixation on the surface. |
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