Optimized structures of nickel cluster ions, Ni n + ( n = 2−8), were obtained by use of the density functional method. In comparison with the reaction of a methanol molecule with Ni n + (chemisorption, demethanation and carbide formation), it is revealed that (1) the total reaction (mainly chemisorption) cross section is anti-correlated to the HOMO−LUMO gap of Ni n + and (2) the selectivity of the carbide formation against the demethanation is determined by a propensity, “d-vacancy” (the number of the d-holes per atom); the demethanation proceeds selectively on Ni n + with a d-vacancy of less than about 1.1 and the carbide formation otherwise.
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Yadav et al. (2004) studied this question.
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