title: The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study.
abstract: The thermodynamic and kinetic feasibility of H(2) dissociation on the BN, AlN, BP and AlP zigzag nanotubes has been investigated theoretically by calculating the dissociation and activation energies. We determined the BN and AlP tubes to be inert toward H(2) dissociation, both thermodynamically and kinetically. The reactions are endothermic by 5.8 and 3 kcal mol(-1), exhibiting high activation energies of 38.8 and 30.6 kcal mol(-1), respectively. Our results indicated that H(2) dissociation is thermodynamically favorable on both PB and AlN nanotubes. However, in spite of the thermodynamic feasibility of H(2) dissociation on PB types, this process is kinetically unfavorable due to partly high activation energy. Generally, we concluded that among the four studied tubes, the AlN nanotube may be an appropriate model for H(2) dissociation process, from a thermodynamic and kinetic stand point. We also indicated that H(2) dissociation is not homolytic, rather it takes place via a heterolytic bond cleavage. In addition, a comparative study has been performed on the electrical and geometrical properties of the tubes. Our analysis showed that the electrical conductivity of tubes is as follows: BP>AlP>BN>AlN depending on how to combine the electron rich and electron poor atoms.
authors: Department of Chemistry, Shahid Rajaee Teacher Training University, Tehran, Iran.
authors: Javad
authors: J
authors: Beheshtian
authors: Hamed
authors: H
authors: Soleymanabadi
authors: Mohammad
authors: M
authors: Kamfiroozi
authors: Ali
authors: A
authors: Ahmadi
mesh_terms: D000327:Adsorption; D000465:Algorithms; D017607:Aluminum Compounds / Q000737:chemistry*; D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D043942:Nanotubes / Q000737:chemistry*; D010720:Phosphines / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D017607:Aluminum Compounds; D001896:Boron Compounds; D010720:Phosphines; C017282:boron nitride; C052045:aluminum nitride; D006859:Hydrogen; C001864:aluminum phosphide