Abstract
The semi-empirical extended Hückel molecular orbital theory is used to examine the feasibility and relative strengths of chemisorption of hydrogen on three faces of graphite: (0001) basal plane, (101̄0) zigzag face, and (112̄1) armchair face. Chemisorption of atomic hydrogen on zigzag and armchair faces is stable; however, the CH bond strength on zigzag face (∼ 89 kcal mol ) is significantly stronger than that on armchair face (∼ 71 kcal mol ). For the binding of hydrogen on basal plane, only metastable states exist and the adsorption is endothermic. The results also indicate that the free valence index of the zigzag edge carbon atoms is higher than that of the armchair edge atoms; hence zigzag edge possesses a higher reactivity for free radical reactions.
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