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Issue 1, 2013
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Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111)

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Abstract

The bond selectivity in dissociative chemisorption of HOD on Cu(111) is investigated using a six-dimensional quantum model. It includes all vibrational modes of the impinging molecule on a density functional theory based interaction potential between the molecule and metal surface. It is shown that excitations in the HOD local stretching modes selectively enhance cleavage of the excited bond. This pronounced bond selectivity is attributed to a “late” or “product-like” barrier on the potential energy surface for the dissociative chemisorption and the slow intramolecular vibrational energy redistribution in the water molecule. The existence of mode and bond selectivities also underscores the inadequacy of statistical based transition-state theory in describing this industrially important surface reaction.

Graphical abstract: Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111)

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Publication details

The article was received on 30 Aug 2012, accepted on 23 Oct 2012 and first published on 23 Oct 2012


Article type: Edge Article
DOI: 10.1039/C2SC21393A
Citation: Chem. Sci., 2013,4, 503-508
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    Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111)

    B. Jiang, D. Xie and H. Guo, Chem. Sci., 2013, 4, 503
    DOI: 10.1039/C2SC21393A

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