Abstract
It has been widely accepted that the filling of the adsorbate-surface anti-bonding states dominates the variation of adsorption energies among transition metals. However, on the basis of chemical bonding analysis for adsorbate-surface interaction, we find an exception in the adsorption of O, OH, and OOH on nitrogen-coordinated transition metal-doped carbon material. In this material, a weaker (stronger) adsorption is mainly due to the decreasing (increasing) contribution of the filled adsorbate-surface bonding states. This work sheds light on the mechanism of the adsorbate-substrate interaction and suggests that care much be taken in interpreting the surface chemisorption.
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