Molecular precursors in the dissociative adsorption of O-2 on Pt(111)

被引：282

作者：

Eichler, A ^{[1
]}

Hafner, J ^{[1
]}

机构：

[1] VIENNA TECH UNIV,CTR COMPUTAT MAT SCI,A-1040 VIENNA,AUSTRIA

来源：

PHYSICAL REVIEW LETTERS | 1997年 / 79卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.79.4481

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Ab initio local-spin-density calculations for the adsorption of O-2 On Pt(lll) are presented. We identify two distinct, but energetically almost degenerate chemisorbed precursors. A superoxolike paramagnetic precursor is formed at the bridge site, with the molecule parallel to the surface. A second peroxolike nonmagnetic precursor is formed in the threefold hollow, with the atom slightly canted in a top-hollow-bridge geometry. The nature of the barrier for dissociation into atoms adsorbed in the hollows is explored.

引用

页码：4481 / 4484

页数：4

共 27 条

[1] AN EELS AND TDS STUDY OF MOLECULAR-OXYGEN DESORPTION AND DECOMPOSITION ON PT(111) [J].

AVERY, NR .

CHEMICAL PHYSICS LETTERS, 1983, 96 (03) :371-373

[2] INNER VALENCE LEVELS AS A STRUCTURAL PROBE FOR CHEMISORBED MOLECULES - O-2 ON PT(111) [J].

EBERHARDT, W ;

UPTON, T ;

CRAMM, S ;

INCOCCIA, L .

CHEMICAL PHYSICS LETTERS, 1988, 146 (06) :561-565

[3] Quantum steering effects in the dissociative adsorption of H-2 on Rh(100) [J].

Eichler, A ;

Kresse, G ;

Hafner, J .

PHYSICAL REVIEW LETTERS, 1996, 77 (06) :1119-1122

[4] OXYGEN INTERACTIONS WITH THE PT(111) SURFACE [J].

GLAND, JL ;

SEXTON, BA ;

FISHER, GB .

SURFACE SCIENCE, 1980, 95 (2-3) :587-602

[5] Adsorption and dissociation of O-2 on Ag(110) [J].

Gravil, PA ;

Bird, DM ;

White, JA .

PHYSICAL REVIEW LETTERS, 1996, 77 (18) :3933-3936

[6] LOW-TEMPERATURE ADSORPTION OF O-2 ON PT(III) [J].

GRIMBLOT, J ;

LUNTZ, AC ;

FOWLER, DE .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1990, 52 :161-174

[7] 6-DIMENSIONAL QUANTUM DYNAMICS OF ADSORPTION AND DESORPTION OF H-2 AT PD(100) - STEERING AND STERIC EFFECTS [J].

GROSS, A ;

WILKE, S ;

SCHEFFLER, M .

PHYSICAL REVIEW LETTERS, 1995, 75 (14) :2718-2721

[8] 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

[9] 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

[10] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

← 1 2 3 →