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It is investigated for the interactions of bimetal NiCo with MgO as well as its effects on the H adsorption and H2 dissociation using a density functional theory method. Two models, Ni2Co2 cluster supported on perfect MgO(001) and oxygen-vacancy MgO(001) are used to represent bimetal NiCo deposited on MgO catalysts. The results show that the Ni2Co2/MgO catalyst with oxygen-vacancy exhibits stronger...
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