An ab initio study of CO adsorption on ceria(110)

被引：27

作者：

Müller, C ^{[1
]}

Freysoldt, C ^{[1
]}

Baudin, M ^{[1
]}

Hermansson, K ^{[1
]}

机构：

[1] Uppsala Univ, Angstrom Lab, Dept Mat Chem, Uppsala, Sweden

来源：

CHEMICAL PHYSICS | 2005年 / 318卷 / 03期

关键词：

ab initio quantum chemical methods and calculations; physical adsorption; vibration of adsorbed molecules; cerium dioxide; carbon monoxide; low index single crystal surface; solid-gas interfaces; insulating surface;

D O I：

10.1016/j.chemphys.2005.06.012

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：

Hartree-Fock and DFT calculations are reported for the CO/CeO2(110) surface system. The electron density, electrostatic potential, atomic charges and projected electronic density of states have been calculated from an ECP-and-point-charge-embedded cluster model and is compared with periodic calculations. The agreement between the two surface models is reasonably good. A number of weakly bonding CO adsorption sites were found, with E-ads (BSSE-corrected) ranging from 0.01 to 0.22 eV per adsorbed molecule. The two most favourable sites are found in the vicinity of surface cerium ions, with the CO molecule oriented in a tilted fashion, C-end down. The surface-induced CO stretching vibrational frequency shifts on these sites are a redshift of approximate to-30 cm(-1) and a blueshift of approximate to 25 cm(-1), respectively. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：180 / 190

页数：11

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