Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO2 (110) Surfaces

被引：12

作者：

Iachella, Mathilde ^{[1
]}

Le Bahers, Tangui ^{[1
]}

Loffreda, David ^{[1
]}

机构：

[1] Univ Claude Bernard Lyon 1, Univ Lyon, Ens Lyon, CNRS UMR 5182,Lab Chim, F-69342 Lyon, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2018年 / 122卷 / 07期

关键词：

TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; TIO2(110) SURFACE; TRANSITION-METAL; OXYGEN VACANCIES; AU ATOMS; CLUSTERS; GROWTH; NANOPARTICLES; DENSITY;

D O I：

10.1021/acs.jpcc.7b08183

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Statistical mechanics and transition-state theory have been used to investigate the diffusion kinetics of gold and copper atoms on pristine and various reduced surfaces of rutile TiO2 (110). A DFT+U approach has been employed to calculate potential energy maps and to evaluate the required diffusion activation barriers. The role of the support reducibility has been examined on the adsorption properties (optimal structures, energetics, and spin polarization) and diffusion kinetics, especially for the reduced support presenting a single subsurface oxygen vacancy. This approach has allowed us to demonstrate key discrepancies between Au and Cu atoms and to sketch out a comparative scenario for the early-stage nucleation of Au and Cu nanoparticles on the various surface states of TiO2 (110).

引用

页码：3824 / 3837

页数：14

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