Hydrogen gas sensing and storage properties of doped and non-doped beryllium oxide nanotubes

Abstract

The electronic properties of armchair (5,5) beryllium oxide nanotube (BeONT), zigzag (10,0) BeONT, and their surfaces doped by the selected elements of periods 2 (B, C and N), 3 (Mg, Al, Si, P and S) and 4 (Ca, Ga, Ge, As and Se), and their hydrogen molecule adsorptions were studied using periodic DFT‒D method. The C(O)‒ and Ge(O)‒(5,5) BeONTs, C(O)‒, Si(O)‒ and Ge(O)‒(10,0) BeONTs were suggested to be new hydrogen molecule sensing materials based on the electrical resistivity measurement. The C(O)‒, Si(O)‒ and Ge(O)‒doped (5,5) BeONTs, and C(O)‒ and Si(O)‒doped (10,0) BeONTs were suggested to be utilized as hydrogen storage materials.