High coverage CO adsorption and dissociation on the orthorhombic Mo 2C(100) surface

Tao Wang, Yong Wang Li, Jianguo Wang, Matthias Beller, Haijun Jiao

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CO adsorption and dissociation on the Mo and C terminations of the orthorhombic Mo2C(100) surface at different coverage were systematically investigated on the basis of density functional theory. On the Mo termination, only molecular adsorption is likely for nCO = 9-16. Mixed molecular and dissociative adsorption becomes possible for nCO = 8, while only dissociative adsorption is favorable for nCO = 1-7. This indicates the coverage-dependent CO dissociation and equilibrium between dissociation and desorption. On the C termination, there is no dissociative adsorption, and only molecular adsorption is favorable at all coverages (n CO = 1-16). The computed CO stretching frequencies as well as the predicted desorption states from ab initio thermodynamic analysis agree well with the available experimental findings. The stable coverage as a function of temperature and partial pressure provides useful information not only for surface science studies at ultrahigh vacuum conditions but also for practical applications at high temperature and pressure in exploring reactions.

Original languageEnglish
Pages (from-to)3162-3171
Number of pages10
JournalJournal of Physical Chemistry C
Issue number6
StatePublished - 13 Feb 2014
Externally publishedYes


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