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
[11]  
DOHMEN R, IN PRESS COMPUT SCI
[12]  
GAMBARDELLA P, COMMUNICATION
[13]   A photoelectron diffraction study of ordered structures in the chemisorption system Pd{111}-CO [J].
Giessel, T ;
Schaff, O ;
Hirschmugl, CJ ;
Fernandez, V ;
Schindler, KM ;
Theobald, A ;
Bao, S ;
Lindsay, R ;
Berndt, W ;
Bradshaw, AM ;
Baddeley, C ;
Lee, AF ;
Lambert, RM ;
Woodruff, DP .
SURFACE SCIENCE, 1998, 406 (1-3) :90-102
[14]  
Gill PMW, 1996, MOL PHYS, V89, P433, DOI 10.1080/00268979609482484
[15]   Reactions at surfaces studied by ab initio dynamics calculations [J].
Gross, A .
SURFACE SCIENCE REPORTS, 1998, 32 (08) :291-340
[16]   STRUCTURE AND STABILITY OF MOLECULAR CARBON - IMPORTANCE OF ELECTRON CORRELATION [J].
GROSSMAN, JC ;
MITAS, L ;
RAGHAVACHARI, K .
PHYSICAL REVIEW LETTERS, 1995, 75 (21) :3870-3873
[17]   OCCUPATION OF ADSORPTION SITES CONTROLLED BY PHONON ENTROPY [J].
GROSSMANN, A ;
ERLEY, W ;
IBACH, H .
PHYSICAL REVIEW LETTERS, 1993, 71 (13) :2078-2081
[18]   Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].
Hammer, B ;
Hansen, LB ;
Norskov, JK .
PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421
[19]   Structure sensitivity in adsorption: CO interaction with stepped and reconstructed Pt surfaces [J].
Hammer, B ;
Nielsen, OH ;
Norskov, JK .
CATALYSIS LETTERS, 1997, 46 (1-2) :31-35
[20]   CO chemisorption at metal surfaces and overlayers [J].
Hammer, B ;
Morikawa, Y ;
Norskov, JK .
PHYSICAL REVIEW LETTERS, 1996, 76 (12) :2141-2144
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