A first-principle investigation into effect of B- and BN-doped C-60 in lowering dehydrogenation of MXH4 (where M = Na, Li and X = Al, B)

摘要

The present paper reports the effect of B-and BN-doped C-60 as catalysts for lowering the dehydrogenation energy inMXH(4) clusters (M = Na and Li, X = Al and B) using density functional calculations. MXH4 interacts strongly with B-doped C-60 and weakly with BN-doped C-60 in comparison with pure C-60 with binding energy 0.56-0.80 and 0.05-0.34eV, respectively. The hydrogen release energy (EHRE) of MXH4 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 MXH4 clusters. The hydrogen release energy of second hydrogen atom inMXH(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 MXH4 clusters. The results can be explained on the basis of charge transfer within MXH4 cluster and with the doped C-60.