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A fundamental kinetic model for the catalytic hydrogenation of benzene over Pt(111) has been constructed based on periodic DFT calculations using the PW91 and optPBE vdW-DF functional. In contrast to traditional quantum chemical calculations at low to medium surface coverage, the calculations have been performed at a hydrogen coverage of 0.44 in order to account for the strong lateral interactions...
The adsorption of 1,4-cyclohexadiene (CHD14) on Pt(111) was analysed using first-principle density functional theoretical calculations. CHD14 adsorbs at the bridge site via quadra-σ-type bonding. The adsorption energy was calculated to be 146 kJ/mol. CHD14 can also adsorb at the hollow site via the formation of a di-σ- and a π-bond with an adsorption energy of 142 kJ/mol. Upon adsorption CHD14 adopts...
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