CO on Pt(111) puzzle: A possible solution

被引:97
作者
Grinberg, I [1 ]
Yourdshahyan, Y
Rappe, AM
机构
[1] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA
[2] Univ Penn, Res Struct Matter Lab, Philadelphia, PA 19104 USA
关键词
D O I
10.1063/1.1488596
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
CO adsorption on the Pt(111) surface is studied using first-principles methods. As found in a recent study [Feibelman , J. Phys. Chem. B 105, 4018 (2001)], we find the preferred adsorption site within density functional theory to be the hollow site, whereas experimentally it is found that the top site is preferred. The influence of pseudopotential and exchange-correlation functional error on the CO binding energy and site preference is carefully investigated. We also compare the site preference energy of CO on Pt(111) with the reaction energy of formaldehyde formation from H-2 and CO. We show that the discrepancies between the experimental and theoretical results are due to the generalized gradient approximation (GGA) treating different bond orders with varying accuracy. We can therefore expect that GGA results will contain significant error whenever bonds of different bond order are broken and formed. (C) 2002 American Institute of Physics.
引用
收藏
页码:2264 / 2270
页数:7
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