The electronic properties of Au clusters on CeO2 (110) surface with and without O-defects

被引：18

作者：

Chutia, Arunabhiram ^{[1
,2
,3
]}

Willock, David J. ^{[4
]}

Catlow, C. Richard A. ^{[1
,2
,4
]}

机构：

[1] UK Catalysis Hub, Rutherford Appleton Lab, RCaH, Didcot OX11 0FA, Oxon, England

[2] UCL, Dept Chem, Gordon St, London WC1H 0AJ, England

[3] Univ Lincoln, Sch Chem, Lincoln LN6 7TS, Lincs, England

[4] Cardiff Univ, Sch Chem, Cardiff Catalysis Inst, Cardiff CF10 3AT, S Glam, Wales

来源：

FARADAY DISCUSSIONS | 2018年 / 208卷

基金：

英国工程与自然科学研究理事会;

关键词：

INITIO MOLECULAR-DYNAMICS; LOW-INDEX SURFACES; GAS SHIFT REACTION; CO OXIDATION; CATALYSTS; AU/CEO2; DEACTIVATION; TEMPERATURE; TRANSITION; ADSORPTION;

D O I：

10.1039/c8fd00002f

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：

We use density functional theory with Hubbard corrections (DFT+U) to understand the local electronic properties of Au adatom and Au-2 dimer adsorption on the CeO2 (110) surface. We show that, based on the initial geometries, we can observe Au species in a variety of charge states including Au+, Au-, Au- and Au+-Au-. We present a detailed discussion using Bader charge analysis and partial density of states to support our observations. We also discuss the influence of solvent on the adsorption of Au adatoms adsorbed on top of an O-vacancy, which shows interesting geometrical and electronic properties.

引用

页码：123 / 145

页数：23

共 37 条

[1] TEM observation of gold nanoparticles deposited on cerium oxide [J].

Akita, T ;

Okumura, M ;

Tanaka, K ;

Kohyama, M ;

Haruta, M .

JOURNAL OF MATERIALS SCIENCE, 2005, 40 (12) :3101-3106

[2] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3] Reaction Mechanisms for the CO Oxidation on Au/CeO2 Catalysts: Activity of Substitutional Au3+/Au+ Cations and Deactivation of Supported Au+ Adatoms [J].

Camellone, Matteo Farnesi ;

Fabris, Stefano .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (30) :10473-10483

[4] Active and Stable Embedded Au@CeO2 Catalysts for Preferential Oxidation of CO [J].

Cargnello, Matteo ;

Gentilini, Cristina ;

Montini, Tiziano ;

Fonda, Emiliano ;

Mehraeen, Shareghe ;

Chi, Miaofang ;

Herrera-Collado, Miriam ;

Browning, Nigel D. ;

Polizzi, Stefano ;

Pasquato, Lucia ;

Fornasiero, Paolo .

CHEMISTRY OF MATERIALS, 2010, 22 (14) :4335-4345

[5] Au on (111) and (110) surfaces of CeO2:: A density-functional theory study [J].

Chen, Ying ;

Hu, P. ;

Lee, Ming-Hsien ;

Wang, Haifeng .

SURFACE SCIENCE, 2008, 602 (10) :1736-1741

[6] The adsorption of Cu on the CeO2(110) surface [J].

Chutia, Arunabhiram ;

Gibson, Emma K. ;

Farrow, Matthew R. ;

Wells, Peter P. ;

Scanlon, David O. ;

Dimitratos, Nikolaos ;

Willock, David J. ;

Catlow, C. Richard A. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (40) :27191-27203

[7] First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110) [J].

Cui, Lixia ;

Tang, Yuanhao ;

Zhang, Hua ;

Hector, Louis G., Jr. ;

Ouyang, Chuying ;

Shi, Siqi ;

Li, Hong ;

Chen, Liquan .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (06) :1923-1933

[8] Comparison of the activity of Au/CeO2 and Au/Fe2O3 catalysts for the CO oxidation and the water-gas shift reactions [J].

Deng, Weiling ;

Carpenter, Colin ;

Yi, Nan ;

Flytzani-Stephanopoulos, Maria .

TOPICS IN CATALYSIS, 2007, 44 (1-2) :199-208

[9] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu [J].

Grimme, Stefan ;

Antony, Jens ;

Ehrlich, Stephan ;

Krieg, Helge .

JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)

[10] NOVEL GOLD CATALYSTS FOR THE OXIDATION OF CARBON-MONOXIDE AT A TEMPERATURE FAR BELOW 0-DEGREES-C [J].

HARUTA, M ;

KOBAYASHI, T ;

SANO, H ;

YAMADA, N .

CHEMISTRY LETTERS, 1987, (02) :405-408

← 1 2 3 4 →