A first-principle investigation into effect of B- and BN-doped C$_{60}$ in lowering dehydrogenation of MXH$_4$ (where M $=$ Na, Li and X $=$ Al, B)

Bulletin of Materials Science

关键词: Density functional theory;    complex metal hydride;    C$_{60}$ clusters.;   

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

The present paper reports the effect of B- and BN-doped C$_{60}$ as catalysts for lowering the dehydrogenationenergy inMXH4 clusters (M $=$ Na and Li, X $=$ Al and B) using density functional calculations.MXH4 interacts strongly withB-doped C$_{60}$ and weakly with BN-doped C$_{60}$ in comparison with pure C$_{60}$ with binding energy 0.56–0.80 and 0.05–0.34 eV, respectively. The hydrogen release energy (EHRE) of MXH$_4$ decreases sharply in the range of 38–49% when adsorbed on B-doped C$_{60}$; however, with BN-doped C$_{60}$ the decrease in the EHRE varies in the range of 6–20% as compared with pure MXH$_4$ clusters. The hydrogen release energy of second hydrogen atom in MXH$_4$ decreases sharply in the range of 1.7–41% for BN-doped C$_{60}$ and decreases in the range of 0.2–11.3% for B-doped C$_{60}$ as compared with pure MXH$_4$ clusters. The results can be explained on the basis of charge transfer within MXH$_4$ cluster and with the doped C$_{60}$.

【 授权许可】

CC BY