KMID : 1059520170610010007
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Journal of the Korean Chemical Society 2017 Volume.61 No. 1 p.7 ~ p.11
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Influence of Carbon Vacancies on CO Chemisorption on TiC(001): A Theoretical Study
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Kang Dae-Bok
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Abstract
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The extended Huckel method is employed to analyze the interaction of carbon monoxide with the TiC(001) surfaces, both perfect and containing carbon vacancies. CO exhibits a similar ¥ò-donation interaction for both Ti25C25 and Ti25C23 clusters, as deduced from the fact that the populations of the CO 5¥ò orbital are identical upon adsorption, but it bonds more strongly with the Ti25C23 than with the Ti25C25 because the metal d electron density in Ti25C23 provides ¥ð back-bonding interactions with CO that are absent in Ti25C25. This work suggests that a difference in reactivity toward CO of stoichiometric TiC and TiC with carbon defects is connected with the occupancy of 2¥ð* orbitals that leads to a significant weakening of the C-O bond.
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KEYWORD
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Titanium carbide, Adsorption, Electronic structure, CO
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