The CO/Pt(111) puzzle

被引：652
作者：
Feibelman, PJ
Hammer, B
Norskov, JK
Wagner, F
Scheffler, M
Stumpf, R
Watwe, R
Dumesic, J
机构：
[1] Sandia Natl Labs, Albuquerque, NM 87185 USA
[2] Univ Wisconsin, Dept Chem Engn, Madison, WI 53706 USA
[3] Sandia Natl Labs, Computat Mat Grp, Motorola Corp, Albuquerque, NM 87185 USA
[4] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
[5] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark
[6] Aarhus Univ, Inst Phys & Astron, DK-8000 Aarhus C, Denmark
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2001年 / 105卷 / 18期
关键词：
D O I：
10.1021/jp002302t
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：
Notwithstanding half a dozen theoretical publications, well-converged density-functional calculations, whether based on a local-density or generalized-gradient exchange-correlation potential, whether all-electron or employing pseudopotentials, underestimate CO's preference for low-coordination binding sites on Pt(111) and vicinals to it. For example, they imply that CO should prefer hollow- to atop-site adsorption on Pt(111), in apparent contradiction to a host of low-temperature experimental studies.
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页码：4018 / 4025
页数：8
相关论文
共 75 条
[1]   Empirical density functionals [J].
Adamson, RD ;
Gill, PMW ;
Pople, JA .
CHEMICAL PHYSICS LETTERS, 1998, 284 (1-2) :6-11
[2]   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
[3]  
BLAHA P, 1990, COMPUT PHYS COMMUN, V59, P299
[4]  
BLAHA P, WIEN 97 FULL POTENTI
[5]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[6]   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
[7]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[8]   Ab initio cluster model study of the chemisorption of CO on low-index platinum surfaces [J].
Curulla, D ;
Clotet, A ;
Ricart, JM ;
Illas, F .
JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (25) :5246-5255
[9]   STRUCTURE DETERMINATION OF NI(111)C(4X2)-CO AND ITS IMPLICATIONS FOR THE INTERPRETATION OF VIBRATIONAL SPECTROSCOPIC DATA [J].
DAVILA, ME ;
ASENSIO, MC ;
WOODRUFF, DP ;
SCHINDLER, KM ;
HOFMANN, P ;
WEISS, KU ;
DIPPEL, R ;
GARDNER, P ;
FRITZSCHE, V ;
BRADSHAW, AM ;
CONESA, JC ;
GONZALEZELIPE, AR .
SURFACE SCIENCE, 1994, 311 (03) :337-348
[10]   Local structure determination for low-coverage CO on Ni(111) [J].
Davis, R ;
Woodruff, DP ;
Hofmann, P ;
Schaff, O ;
Fernandez, V ;
Schindler, KM ;
Fritzsche, V ;
Bradshaw, AM .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1996, 8 (10) :1367-1379
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