Impressive capacity of the B7− and V2B7 clusters for CO2 capture

Abstract

Abstract A teetotum form is found as the global equilibrium structure of V2B7+/0/− clusters. Formation of a bimetallic configuration and aromaticity are found to be dominant factors stabilizing the doped V2B7+/0/− teetotum structures. Magnetic ring current maps indicate the V2B7+ cation as doubly aromatic. Exploration on the interactions of one and two CO2 molecules with the pure B7− and doped VB7 and V2B7+/0/− clusters shows that these boron-based clusters can capture CO2 and transform it through a dissociative adsorption mechanism. The pure B7− anion cluster performs even better than the doped clusters in CO2 capture ability.