A first-principle investigation into effect of B- and BN-doped $$\hbox {C}_{60}$$ in lowering dehydrogenation of $$\hbox {MXH}_{4}$$ (where M $$=$$ Na, Li and X $$=$$ Al, B).

The present paper reports the effect of B- and BN-doped $$\hbox {C}_{60}$$ as catalysts for lowering the dehydrogenation energy in $$\hbox {MXH}_{4}$$ clusters (M = Na and Li, X = Al and B) using density functional calculations. $$\hbox {MXH}_{4}$$ interacts strongly with B-doped $$\hbox {C}_{60}$$ and weakly with BN-doped $$\hbox {C}_{60}$$ in comparison with pure $$\hbox {C}_{60}$$ with binding energy 0.56-0.80 and 0.05-0.34 eV, respectively. The hydrogen release energy $$(E_{\mathrm{HRE}})$$ of $$\hbox {MXH}_{4}$$ decreases sharply in the range of 38-49% when adsorbed on B-doped $$\hbox {C}_{60}$$ ; however, with BN-doped $$\hbox {C}_{60}$$ the decrease in the $$E_{\mathrm{HRE}}$$ varies in the range of 6-20% as compared with pure $$\hbox {MXH}_{4}$$ clusters. The hydrogen release energy of second hydrogen atom in $$\hbox {MXH}_{4}$$ decreases sharply in the range of 1.7-41% for BN-doped $$\hbox {C}_{60}$$ and decreases in the range of 0.2-11.3% for B-doped $$\hbox {C}_{60}$$ as compared with pure $$\hbox {MXH}_{4}$$ clusters. The results can be explained on the basis of charge transfer within $$\hbox {MXH}_{4}$$ cluster and with the doped $$\hbox {C}_{60}$$ . [ABSTRACT FROM AUTHOR]