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Hydrogen storage and sensing ability of group 8B transition metal-doped B12N12 nanocages: a DFT investigation - Structural Chemistry

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By Maha Sarakham, Kantarawichai District, Sakon Nakhon Campus, Rajabhat Maha Sarakham
| link.springer.com
Abstract Density functional theory calculations have been performed to investigate nH2 (n = 1–4) molecules adsorbed on the pristine and group 8B transition metal (TM = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, and Pt) doping on B or N site of boron nitride nanocage (B12N12). The structural stability, adsorption ability, and electronic property of before and after different numbers of H2 molecule adsorption on the pristine and the TM-doped B12N12 nanocages have been investigated.
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