The chemisorption of CO₂ molecule on metal clusters Ni₄M (M = Ni, Mo, Sc, and Y) has been investigated by Density Functional Theory (DFT). The calculated adsorption energies were in the order of −73.3 kcal/mol and between −9.1 and −41 kcal/mol for pure Ni₅ cluster and bimetallic clusters, respectively. Investigation of HOMO-LUMO energy gap in all complexes showed that the charge transfer occurs from the metallic clusters to the CO₂ molecule. The rate constant k_TST for the dissociation of CO₂ molecule on the metal clusters under various pathways has been calculated. The Ni₄Mo cluster acts as an inhibitor while the other metal clusters act as promoters.

通过密度泛函理论（DFT）研究了CO ₂分子在金属簇Ni ₄ M（M = Ni，Mo，Sc和Y）上的化学吸附。对于纯Ni ₅团簇和双金属团簇，计算的吸附能分别为-73.3 kcal / mol的量级和-9.1至-41 kcal / mol的量级。对所有配合物中HOMO-LUMO能隙的研究表明，电荷从金属簇向CO ₂分子转移。计算了在各种途径下金属簇上CO ₂分子解离的速率常数k _TST。镍₄Mo团簇起抑制剂作用，而其他金属团簇起促进剂作用。