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Do the Ni binding modes on C12N12 cluster influence its H2 trapping capability?

Gourhari Jana; Ranita Pal; Sukanta Mondal; Pratim Kumar Chattaraj

Volume 11, Issue 4 , April 2020, , Pages 1-8

https://doi.org/10.5185/amlett.2020.041500

Abstract
  In order to introduce a new promising material for hydrogen storage application, Nickel (Ni) has been decorated on C12N12 nano-cluster. Firstly, the binding mode of Ni on C12N12 could be thought to be a bridge in between C, N (denoted as C-(μ-Ni)-N) or C, C (denoted as C-(μ-Ni)-C) or N, N (denoted ...  Read More

Do the Ni binding modes on C<sub>12</sub>N<sub>12</sub> cluster influence its H<sub>2</sub> trapping capability?