Thermal activation of methane by vanadium boride cluster cations VB (n = 3-6).

Author(s) Chen, Q.; Zhao, Y.X.; Jiang, L.X.; Li, H.F.; Chen, J.J.; Zhang, T.; Liu, Q.Y.; He, S.G.
Journal Phys Chem Chem Phys
Date Published 2018 Feb 14
Abstract

Investigation on the reactivity of atomic clusters represents an important approach to discover new species to activate and transform methane, the most stable alkane molecule. While a few types of transition metal species have been found to be capable of cleaving the C-H bond of methane, methane activation by the transition metal boride species has not been explored yet. This study reports that vanadium boride cluster cations VB (n = 3-6) can dehydrogenate methane under thermal collision conditions. The mechanistic details of the efficient reactions have been elucidated by quantum chemistry calculations on the VB reaction system. Compared to the non-polar bare B cluster, the B moiety in VB can be polarized by the V cation and thus its reactivity toward methane can be much enhanced. This study provides new insights into the rational design of boron-based catalysts for methane activation.

DOI 10.1039/c8cp00071a
ISSN 1463-9084
Citation Chen Q, Zhao Y-, Jiang L-, Li H-, Chen J-, Zhang T, et al. Thermal activation of methane by vanadium boride cluster cations VB (n = 3-6). Phys Chem Chem Phys. 2018;20(7):4641-4645.

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