Hydrogen molecule adsorption on pristine and selected‐elements (periods 2‐4)‐doped armchair (5,5) and zigzag (10,0) beryllium oxide nanotubes as hydrogen storage materials

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 density functional theory-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.