Abstract
The effect of addition of a second metal to activation component and the support with different morphology on H2 dissociation on Ni/MgO catalyst was investigated using density functional theory. The results show that after addition of a second metal Fe, the metal-support interaction is increased in perfect MgO supported Ni catalyst while it is decreased in defective MgO supported Ni catalyst. Although the change is difference between metal-support interaction, the ability of H2 dissociation is increased on the two surfaces. Analyzing those results from addition of Fe, Co and Cu to Ni/MgO, one can conclude that it is neither too strong nor too weak (i.e., medium) interaction between metal and support that favors to improve the catalyst performance.
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