Mechanism of the reaction of VB5+ cluster with methane from density functional theory calculations

摘要

The structure of VB5+ cluster and the reaction of this cluster with methane are investigated with density functional theory. The A-VB5+ and B-VB5+ are two lowest energy structures of the cluster and the former structure exposes high reactivity toward methane. In the reaction of A-VB5+ with methane, the abstraction of H-2 to give rise of products PAl, PA2, and PA3 and the elimination of V+ to create product PB2 are thermodynamically and kinetically favored. Product PB2 is not detected in the time-of-flight mass spectra because this product is much higher in energy than the PA1, PA2, and PA3. The conversions of reactants to products PA1, PA2, PA3, and PB2 are exothermic reactions in which energies of 2.81, 2.77, 2.63, and 1.13 eV are emitted from the system.