Impressive capacity of the B-7(-) and V2B7 clusters for CO2 capture

© 2019 Elsevier B.V. A teetotum form is found as the global equilibrium structure of V 2 B 7+/0/− clusters. Formation of a bimetallic configuration and aromaticity are found to be dominant factors stabilizing the doped V 2 B 7+/0/− teetotum structures. Magnetic ring current maps indicate the V 2 B 7+ cation as doubly aromatic. Exploration on the interactions of one and two CO 2 molecules with the pure B 7− and doped VB 7 and V 2 B 7+/0/− clusters shows that these boron-based clusters can capture CO 2 and transform it through a dissociative adsorption mechanism. The pure B 7− anion cluster performs even better than the doped clusters in CO 2 capture ability.

Publication year:2019