CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional

被引：86

作者：

Doll, K ^{[1
]}

机构：

[1] TU Braunschweig, Inst Math Phys, D-38106 Braunschweig, Germany

来源：

SURFACE SCIENCE | 2004年 / 573卷 / 03期

关键词：

carbon monoxide; platinum; single crystal surfaces; catalysis; density functional calculations;

D O I：

10.1016/j.susc.2004.10.015

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：

The adsorption of CO on the Pt(111) surface in a (root3 x root3) pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model the system. The Perdew-Wang functional incorrectly gives the fcc site as the most favorable adsorption site, in accord with a set of previous studies. The B3LYP functional gives the top site as the preferred site. This confirms results from cluster studies where it was suggested that the different splitting, dependent on the functional, between highest occupied and lowest unoccupied molecular orbital, could be the reason for this change of the adsorption site. This is supported by an analysis based on the projected density of states and the Mulliken population. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：464 / 473

页数：10

共 30 条

[1]

AMOS RD, VERSION 2002 1

[2] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].

ANDRAE, D ;

HAUSSERMANN, U ;

DOLG, M ;

STOLL, H ;

PREUSS, H .

THEORETICA CHIMICA ACTA, 1990, 77 (02) :123-141

[3] MIX OF MOLECULAR ADSORPTION SITES DETECTED FOR DISORDERED CO ON PT(111) BY DIFFUSE LOW-ENERGY ELECTRON-DIFFRACTION [J].

BLACKMAN, GS ;

XU, ML ;

OGLETREE, DF ;

VANHOVE, MA ;

SOMORJAI, GA .

PHYSICAL REVIEW LETTERS, 1988, 61 (20) :2352-2355

[4] MOLECULAR ORBITAL VIEW OF CHEMISORBED CARBON MONOXIDE [J].

BLYHOLDER, G .

JOURNAL OF PHYSICAL CHEMISTRY, 1964, 68 (10) :2772-&

[5] STM and chemistry: A qualitative molecular orbital understanding of the image of CO oil a Pt surface [J].

Bocquet, ML ;

Sautet, P .

SURFACE SCIENCE, 1996, 360 (1-3) :128-136

[6] STATIC LATTICE AND ELECTRON PROPERTIES OF MGCO3 (MAGNESITE) CALCULATED BY ABINITIO PERIODIC HARTREE-FOCK METHODS [J].

CATTI, M ;

PAVESE, A ;

DOVESI, R ;

SAUNDERS, VR .

PHYSICAL REVIEW B, 1993, 47 (15) :9189-9198

[7] Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu [J].

Crljen, Z ;

Lazic, P ;

Sokcevic, D ;

Brako, R .

PHYSICAL REVIEW B, 2003, 68 (19)

[8] Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)(√3 x √3)R30°-Cl, and Ni(111)(2x2)-K [J].

Doll, K .

SURFACE SCIENCE, 2003, 544 (01) :103-120

[9] Theoretical study of chlorine adsorption on the Ag(111) surface [J].

Doll, K ;

Harrison, NM .

PHYSICAL REVIEW B, 2001, 63 (16)

[10] Density functional study of the adsorption of K on the Cu(111) surface [J].

Doll, K .

EUROPEAN PHYSICAL JOURNAL B, 2001, 22 (03) :389-393

← 1 2 3 →