Abstract
In order to clarify the adsorption mechanism of the O 2 molecule on Co–polypyrrole composite metallo-organic catalyst, we have investigated the interaction between the molecule and Co–( n )pyrrole model clusters ( n =4,6) using the density functional theory. The stable adsorption site of the O 2 molecule on Co–(4)pyrrole is found to be at the O–O center of mass located on top of the Co atom in side-on configuration, while for the case of Co–(6)pyrrole cluster, the O 2 molecule is slightly deviated from the side-on configuration. The O–O bonds of the O 2 /Co–(4)pyrrole and the O 2 /Co–(6)pyrrole systems have elongated by 10.84 and 9.86%, respectively. The elongation mechanism of O 2 on Co–( n )pyrrole is induced by the interaction between the cobalt d -orbitals and the O 2 anti-bonding π * orbital, which results in a charge transfer from the cobalt atom toward the O 2 molecule. This effect seems important in the adsorption of the O 2 molecule on Co–( n )pyrrole. It is likely that the extra charge in the O ...
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