Nai-Xia Lu

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We have investigated the atomic and molecular oxygen adsorptions on the various sites of the BaO (100) surface with both cluster models and the periodic slab models. We found that the atomic oxygen prefers to adsorb on the surface O2- to form the closed-shell peroxides with the binding energies of 83-88 kcal/mol. Such a high exothermicity provides a large(More)
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