Computational Design of Boron Doped Lithium (BLin) Cluster-Based Catalyst for N2 Fixation

Publication date: Available online 20 March 2018 Source:Computational and Theoretical Chemistry Author(s): Mohd Riyaz, Neetu Goel The activation of dinitrogen bond and its conversion to ammonia under ambient condition is one of the most attracted issues in chemistry. Based on first principle investigations, we propose a boron doped lithium (BLin, n=5-7) cluster based catalysts for N2 fixation. Our calculations predict BLi6 to be a suitable catalyst for conversion of N2 to ammonia with a limiting potential of 19.13kcal/mol. Two mechanistic routes i.e. distal and enzymatic pathways have been investigated in detail to understand the feasibility of the reaction. The possibility of grafting the cluster on the support surface such as graphene and boron nitride sheet has also been explored. The study concludes that like the isolated cluster, the supported BLi6 cluster is a promising catalyst for N2 activation. Graphical abstract

Source: Computational and Theoretical Chemistry - March 21, 2018 Category: Chemistry Source Type: research