Boron nanomaterials and small molecules adsorption

Abstract

The adsorption abilities of hydrogen boride nanotubes and nanosheet were studied. The adsorption of H2, H2O, NH3 and CH4 on the most stable armchair and zigzag hydrogen boride nanotubes and their C, N and O decorated nanotubes were investigated by using density functional tight binding (DFTB) method. The results show that C-decorated armchair and zigzag HBNTs could be the NH3 storage materials and N-decorated armchair and zigzag HBNTs could be water vapor sensing materials. The adsorption of Li, Na and K atoms on armchair like (5,5) and zigzag like (10,0) HBNTs and hydrogen adsorption on Li, Na and K decorated HBNTs were further investigated by using density function theory (DFT) method. The adsorption strength of Li, Na and K on (5,5) HBNT are higher than (10,0) HBNT and the adsorption order is Li > Na > K for both nanotubes. Li-decorated HBNTs have the highest hydrogen adsorption energy. The adsorptions of H2, O2, N2, H2O, NH3, CH4 and CO2 on Cu decorated hydrogen boride nanosheet were also studied. The adsorption energy of these gases on Cu doped hydrogen boride nanosheet is higher than on the pristine structure.