The Theoretical Study of Selective Oxidation of Styrene on Co 3 O 4 (112) Surface

In this work, quantum mechanical method of density functional theory is introduced to study the reaction of styrene and TBHP on the Co3O4(112) surface. First, styrene reacts with an oxygen atom on the Co3O4 surface and de- sorbs with leaving an oxygen vacancy. Second, TBHP adsorbs on the crystal surface and fills the vacancy with one oxy- gen atom in itself.

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