The computational study of adsorption of cyanide ion on the surface ofPristine and Al doped boron phosphide nanotube: AIM, NBO, RDG, TD-DFT

Controlling and monitoring the HCN and CN ions concentration under the threshold limitvalue in both industrial and residential environments are of special interest. For detecting HCNgas and CN ion in the atmosphere, gas sensors have been considered promising alternatives forenvironmental measurements due to their low cost, high sensitivity, fast response and directelectronic interface [۱–۴]. In this project, we investigate the CN ion adsorption on the surface ofpristine and Al&S doped (۴,۴) armchair and (۸,۰) zigzag models of boron phosphide nanotubes(BPNTs) by using Gaussian ۱۶ software, at the wb۹۷xd/ ۶-۳۱G(d, p) level of theory. The resultsshowed that adsorption energy in the all adsorption models are negative, and all adsorption modelsare favorable in view of thermodynamic approach. The positive value of NBO analysis indicatethat the charge transfer is occurred from the cyanide ion toward the nanotube, for this means theelectrical properties of nanotube change significantly from original state. The quantum resultsshow that with doping Al&S doped the activity of nanotube for adsorbing CN ion increase. Thereduced density gradient and atom in molecule theory results confirm that the bonding nature ofnanotube with CN ion is electrostatic and partial covalence. The computational results demonstratethat the pristine and Al&S doped BPNTs can be a suitable adsorbent for cyanide ion in theenvironmental system.

کلیدواژه ها:

BPNTs ، Al&S doped ، Cyanide ion ، Static Electric Field ، DFT.