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 H₂ to give rise of products PA1, 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.

利用密度泛函理论研究了VB ₅ ⁺团簇的结构以及该团簇与甲烷的反应。A-VB ₅ ⁺和B-VB ₅ ⁺是团簇的两个最低能量结构，前一个结构对甲烷具有很高的反应性。在A-VB ₅ ⁺与甲烷的反应中，提取H ₂生成产物PA1，PA2和PA3，并消除V ⁺产生产物PB2在热力学和动力学上都是有利的。在飞行时间质谱图中未检测到产物PB2，因为该产物的能量比PA1，PA2和PA3高得多。反应物向产物PA1，PA2，PA3和PB2的转化是放热反应，其中从系统发出的能量为2.81、2.77、2.63和1.13 eV。