Geometries and thermodynamic stability of [Mo3Se132-]@TM (TM = Sc-Ni) clusters: A theoretical investigation

We study the geometric structure and thermodynamic stability of Mo3Se132-@TM atomic clusters (TM = Sc, Ti, V, Cr, Mn, Fe, Co and Ni) using the B3LYP/LanL2DZ level within the density functional theory. The presence of transition metal in the Mo3Se132- clusters enhances the mobility of (Se-Se) terminals. Transition metal atoms preferentially attach to the sites, which forms the maximum number of bonds with Se atoms. Dissociation energy and entropy gradient analysis points out the Mo3Se132-@TM clusters favor to dissociate along two channels to create either Se-TM atoms or molecules. The [Mo3Se13]2-@Ti, [Mo3Se13]2-@Cr và [Mo3Se13]2-@Ni can be predicted to be clusters with great catalytic potential due to high stability and minimum energy of 1.91, 1.57 and 1.78 eV, respectively.