In this thesis has been conducted theoretical study of Nickel Phosphides for purpose of selective hydrogenation of alkynes applying ensemble design strategy supported with experimental evidence.Hereby means of the theoretical methods based on Density Functional Theory both aspects, practical and fundamental, have been comprised. Practical includes a search for an alternative heterogeneous catalyst for selective hydrogenation based on more affordable commodities to the palladium based ones. Limitations of ensemble design strategy were explored. Concept of thermodynamic descriptors for catalytic performance was discussed and analyzed for the heat of methyl group adsorption in describing the robustness of a catalyst in semi-hydrogenation reaction.