Molecular Dynamics Simulation of Au-TiO2 Catalysts: Deposition of Gold Nanoclusters on Rutile (110) Surface

被引：2

作者：

Zeng, Qinghua ^{[1
,2
]}

Wong, Kenneth ^{[2
]}

Yu, Aibing ^{[2
]}

机构：

[1] Univ Western Sydney, Sch Engn, Penrith, NSW 2751, Australia

[2] Univ New S Wales, Sch Mat Sci & Engn, Lab Simulat & Modelling Particulate Syst, Sydney, NSW 2052, Australia

来源：

MATERIALS PROCESSING TECHNOLOGY, PTS 1-3 | 2012年 / 418-420卷

关键词：

Catalyst; Metal oxide; Deposition; Gold nanocluster; Molecular dynamics simulation; METAL-OXIDE SURFACE; AU; ADSORPTION; PARTICLES; GROWTH;

D O I：

10.4028/www.scientific.net/AMR.418-420.870

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work, molecular dynamics simulation was used to investigate the deposition process of a gold nanocluster on rutile TiO2(110) surface. The effects of surface defects (i.e., point, step, and groove) were examined in terms of interaction energy, morphology and structure. It was found that the gold nanocluster can be strongly attracted to rutile TiO2(110) surface. Moreover, a higher degree of defect results in a stronger attractive interaction between gold nanocluster and TiO2(110) surface. The simulated results also indicated that the stability of gold nanoclusters can be effectively controlled by adding citrate ions, which could lead to a high catalytic activity of gold/metal oxide catalysts.

引用

页码：870 / +

页数：2

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