Ammonia borane reaction with a BN nanotube: a hydrogen storage route

作者：Peyghan Ali Ahmadi^*; Aslanzadeh Saeed Amir; Samiei Afagh

来源：Monatshefte fur Chemie, 2014, 145(7): 1083-1087.

DOI：10.1007/s00706-014-1173-1

• Ab initio
• Hydrogen storage
• Ammonia borane
• DFT

Density functional theory was employed to investigate the interaction of an ammonia borane (AB) molecule with the surface of a zigzag boron nitride nanotube (BNNT). It was found that AB can be either weakly adsorbed on the surface of the nanotube via its hydrogen atoms or strongly react with the tube surface along with dehydrogenation of AB and chemical functionalization (CF) of the nanotube. Interaction energies for physisorption and CF were found to be about -11.7 and -62.7 kJ/mol, respectively. It was concluded that BNNTs are solid state hydrogen storage materials in the presence of AB.

• 出版日期2014-7