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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 15, Number 11
BKCSDE 15(11)
November 20, 1994 

MO Study of CO Chemisorption and Oxidation on a Pt(100) Surface
Sang Joon Choe, Dong Ho Park, Do Sung Huh
Using an atom superposition and electron delocalization molecular orbital (ASED-MO) method, we have investigated the vibrational and chemisorptive properties of adsorbates on a Pt(100) surface during CO oxidation. The calculated vibrational stretching frequency for a predicted structure of [CO…O]* complex is 1642 cm-1. The CO bond stetches by 0.05 Å when adsorbed on one-fold site, and is tilted by 30 Å from the surface normal. We find the decrease in CO vibrational frequency on going from the one-fold to the high coordination sites. Binding at the two-fold site is predicted to be favored for Pt18(100) and at the 1-fold site for Pt23(100). From the calculations of the steric interactions, we have found that pre-adsorbed oxygen modifies the surface so that CO is adsorbed on the one-fold site ordered in a (√2×√2)R45°. Our results are in good agreement with recent experimental findings of Hong et al. [J.Phys. Chem. 1993, 97, 1258].
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