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Interaction Of Gas Molecules With Ti-Benzene Complexes, G. Chen, P. Jena, Y. Kawazoe

Physics Publications

Using first-principles calculations based on gradient corrected density functional theory, we have studied the interaction of NH3, H2, and O2 with Ti-benzene complexes [Ti(Bz)2 and Ti2(Bz)2]. The energy barriers as the gas molecules approach the Ti-benzene complexes as well as the geometries of the ground state of these interacting complexes were obtained by starting with several initial configurations. While NH3 and H2 were found to physisorb on the Ti(Bz)2 complex, the O2 reacts with it strongly leading to dissociative chemisorption of the oxygen molecule. In contrast all the gas molecules react with the Ti2(Bz)2 complex. These studies indicate that the …