DFT Study of HF and H2O Adsorption on Zn and Ga-Doped Single-Walled Carbon Nanotube

Quantum chemistry calculations were performed using density functional theory (DFT) to evaluate electronic and sensing properties in the presence and absence of gas molecules HF and H2O of pristine and dope carbon nanotubes (CNTs) zigzag (6, 0), and CNTs doped with gallium and zinc, which have a significant effect on improving the sensing properties. The results appear that the gas molecules (HF and H2O) show weak physisorption on ZnGa-doping CNT with adsorption energy (Ead) ranging from –0.95 to ‒0.21 eV, while a powerful chemisorption molecule on pristine CNT ranging from 0.05 to 0.4 eV. Where we note that the total energy of the cases above increased dramatically at add dopants and with adsorption of gas molecules with total energy (Etotal) ranging from –103 461 to –0.49651 eV. Through our results, we can recommend the use of ZnGa-doped CNT as a gas chemical sensor.