Abstract
Many chemical reactions that produce a wide range of hydrocarbons and alcohols involve the breaking of C–H bonds in methane. In this paper, we analyzed the decomposition of this molecule on the B5 step-edge type site of Ru surface using first principles calculations based on dispersion-corrected density functional theory. Methane was found to be weakly adsorbed on the surface, characterized by the hybridization of its sp states with Ru–dxz,yz,zz states. Dissociative adsorption is energetically preferred over molecular methane adsorption, resulting in CH fragment. CH is strongly adsorbed on the surface due to the prevalence of low-energy sp–d bonding interaction over the electron-unoccupied anti-bonding states. This highly stable CH requires higher activation barrier for C–H bond cleavage than CH4.
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