The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study.
作者： Javad Beheshtian , Hamed Soleymanabadi , Mohammad Kamfiroozi , Ali Ahmadi
DOI: 10.1007/S00894-011-1256-4
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摘要: The thermodynamic and kinetic feasibility of H2 dissociation on the BN, AlN, BP AlP zigzag nanotubes has been investigated theoretically by calculating activation energies. We determined BN tubes to be inert toward dissociation, both thermodynamically kinetically. reactions are endothermic 5.8 3 kcal mol−1, exhibiting high energies 38.8 30.6 respectively. Our results indicated that is favorable PB AlN nanotubes. However, in spite types, this process kinetically unfavorable due partly energy. Generally, we concluded among four studied tubes, nanotube may an appropriate model for process, from a stand point. also not homolytic, rather it takes place via heterolytic bond cleavage. In addition, comparative study performed electrical geometrical properties tubes. analysis showed conductivity as follows: BP>AlP>BN>AlN depending how combine electron rich poor atoms.
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