The CO/Pt(111) puzzle

被引：654
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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收藏
页码：4018 / 4025
页数：8
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