A comparison of N-2 and CO adsorption on Ru(001)

被引：33

作者：

Mortensen, JJ ^{[1
]}

Morikawa, Y ^{[1
]}

Hammer, B ^{[1
]}

Norskov, JK ^{[1
]}

机构：

[1] NATL INST ADV INTERDISCIPLINARY RES,JOINT RES CTR ATOM TECHNOL,TSUKUBA,IBARAKI 305,JAPAN

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 1997年 / 198卷

关键词：

molecular chemisorption; Ru(001); density functional calculations; models of chemisorption; CO; N-2;

D O I：

10.1524/zpch.1997.198.Part_1_2.113

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 N-2 and CO on Ru(001) has been investigated through density functional theory calculations for the ordered (root 3 x root 3)R30 degrees structure. Calculated vibrational frequencies, geometry and adsorption energies of the two systems agree well with experiment. ment. We explain the large difference in adsorption energy for the two molecules, using a simple model involving the coupling between the Ru d states and the molecular 2 pi and 5 sigma states.

引用

页码：113 / 122

页数：10

共 23 条

[1] A LOW-ENERGY-ELECTRON DIFFRACTION ANALYSIS OF THE (ROOT-3X-ROOT-3) R30-DEGREES STRUCTURE OF MOLECULAR NITROGEN ADSORBED ON RU(0001)
BLUDAU, H
GIERER, M
OVER, H
ERTL, G
[J]. CHEMICAL PHYSICS LETTERS, 1994, 219 (5-6) : 452 - 456
[2] CAMPUZANO JC, 1990, CHEM PHYSICS SOLID S, V3, P391
[3] SPECIAL POINTS IN BRILLOUIN ZONE
CHADI, DJ
COHEN, ML
[J]. PHYSICAL REVIEW B, 1973, 8 (12): : 5747 - 5753
[4] ABSORPTION OF MOLECULAR NITROGEN ON CLEAN AND MODIFIED RU(001) SURFACES - THE ROLE OF SIGMA-BONDING
DEPAOLA, RA
HOFFMANN, FM
HESKETT, D
PLUMMER, EW
[J]. PHYSICAL REVIEW B, 1987, 35 (09): : 4236 - 4249
[5] Ertl G, 1991, CATALYTIC AMMONIA SY
[6] INTERPRETATION OF THE N 1S PHOTOELECTRON-SPECTRA OF CHEMISORBED N-2 IN TERMS OF LOCAL MOLECULE-METAL INTERACTIONS
FREUND, HJ
MESSMER, RP
KAO, CM
PLUMMER, EW
[J]. PHYSICAL REVIEW B, 1985, 31 (08): : 4848 - 4853
[7] CO chemisorption at metal surfaces and overlayers
Hammer, B
Morikawa, Y
Norskov, JK
[J]. PHYSICAL REVIEW LETTERS, 1996, 76 (12) : 2141 - 2144
[8] ADSORPTION OF MOLECULAR NITROGEN ON NICKEL .1. CLUSTER-MODEL THEORETICAL-STUDIES
HERMANN, K
BAGUS, PS
BRUNDLE, CR
MENZEL, D
[J]. PHYSICAL REVIEW B, 1981, 24 (12): : 7025 - 7040
[9] INHOMOGENEOUS ELECTRON-GAS
RAJAGOPAL, AK
CALLAWAY, J
[J]. PHYSICAL REVIEW B, 1973, 7 (05) : 1912 - 1919
[10] THE ADSORPTION OF N2 - CHEMISORBED ON NI(110) AND PHYSISORBED ON PD(111)
HORN, K
DINARDO, J
EBERHARDT, W
FREUND, HJ
PLUMMER, EW
[J]. SURFACE SCIENCE, 1982, 118 (03) : 465 - 495

← 1 2 3 →