Platinum nanoparticles on different types of titanium dioxide surface: A quantum-chemical modeling

被引：9
|
作者：
Zyubin, A. S. [1 ]
Zyubina, T. S. [1 ]
Dobrovol'skii, Yu A. [1 ]
Bel'mesov, A. A. [1 ]
Volokhov, V. M. [1 ]
机构：
[1] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Oblast, Russia
来源：
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY | 2014年 / 59卷 / 08期
关键词：
SCANNING-TUNNELING-MICROSCOPY; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; TIO2;
D O I：
10.1134/S0036023614080221
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The interaction of a Pt-29 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.
引用
收藏
页码：816 / 823
页数：8
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