Role of hydroxyl groups for the O2 adsorption on CeO2 surface: A DFT plus U study

被引：19

作者：

Chen, Hui-Lung ^{[2
]}

Chen, Hsin-Tsung ^{[1
]}

机构：

[1] Natl Ctr High Performance Comp, Tainan 74147, Taiwan

[2] Chinese Culture Univ, Inst Appl Chem, Dept Chem, Taipei 111, Taiwan

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 493卷 / 4-6期

关键词：

TOTAL-ENERGY CALCULATIONS; INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; ULTRASOFT PSEUDOPOTENTIALS; CO OXIDATION; BASIS-SET; TRANSITION; POINTS; METALS; OXYGEN;

D O I：

10.1016/j.cplett.2010.05.053

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：

Our calculations with spin-polarized density functional theory and on-site Coulomb interactions ( DFT + U) have showed that ( i) OH groups can facilitate O-2 adsorption on CeO2 even at low OH coverages; ( ii) the OH groups posses a long-range and coverage effects on the O-2 adsorption; and ( iii) the adsorbed O-2 can readily diffuse along the surface Ce atoms in the presence of OH groups, and this may be a large O-2 supply for CO oxidation on the interface of noble-metal/CeO2. We provide the evidence that O-2 is supplied by superoxide species on CeO2 in the presence of OH and can diffuse to the interface of noble-metal/CeO2 for CO oxidation. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：269 / 272

页数：4

共 25 条

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

BLOCHL, PE .

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

[2] Identifying the O2 Diffusion and Reduction Mechanisms on CeO2 Electrolyte in Solid Oxide Fuel Cells: A DFT plus U Study [J].

Chen, Hsin-Tsung ;

Chang, Jee-Gong ;

Chen, Hui-Lung ;

Ju, Shin-Pon .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (15) :2433-2442

[3] Characterization of O2-CeO2 interactions using in situ Raman spectroscopy and first-principle calculations [J].

Choi, Y. M. ;

Abernathy, Harry ;

Chen, Hsin-Tsung ;

Lin, M. C. ;

Liu, Meilin .

CHEMPHYSCHEM, 2006, 7 (09) :1957-1963

[4] Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].

Dudarev, SL ;

Botton, GA ;

Savrasov, SY ;

Humphreys, CJ ;

Sutton, AP .

PHYSICAL REVIEW B, 1998, 57 (03) :1505-1509

[5] Spectroscopic evidence for the supply of reactive oxygen during CO oxidation catalyzed by gold supported on nanocrystalline CeO2 [J].

Guzman, J ;

Carrettin, S ;

Corma, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (10) :3286-3287

[6] A climbing image nudged elastic band method for finding saddle points and minimum energy paths [J].

Henkelman, G ;

Uberuaga, BP ;

Jónsson, H .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22) :9901-9904

[7] Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations [J].

Huang, Min ;

Fabris, Stefano .

PHYSICAL REVIEW B, 2007, 75 (08)

[8] CO adsorption and oxidation on ceria surfaces from DFT+U calculations [J].

Huang, Min ;

Fabris, Stefano .

JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (23) :8643-8648

[9] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1994, 49 (20) :14251-14269

[10] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

← 1 2 3 →