Adsorption of CO and CO2 Interaction With (7,0) AlN Nanotubes To Enhance Sensing Capabilities: A DFT Approach.

Abstract

We performed atomic and electronic structure calculations to examine the adsorption of carbon dioxide (CO2) and carbon monoxide (CO) gases on single-wall (7,0) aluminum nitrides nanotubes (AlNNTs) as gas sensor nanomaterials. We employed local density approximation (LDA) in the frame of density functional theory to elucidate the sensory parameters such as adsorption energy, detection sensitivity and recovery times to evaluate the molecular interactions on the metal oxide surface and their potential applications for gas sensing. The findings suggest that CO2 showed strong adsorption on pristine (7,0) AlNNTs with an adsorption energy of ~ – 23.58 kcal/mol. Although a detection capacity of 96.6 % could be achieved, its recovery time was protracted to about 1.35 days, limiting its ability for rapid sensing material. However, silicon-doped (7,0) AlNNTs displayed moderate CO2 adsorption energy of – 17.56 kcal/mol with sensing potential of 80.2 % and fast recovery time in less than 5.13 s. CO adsorption on pristine (7,0) showed strong interaction but with poor detection and recovery times. Nevertheless, the Si-doped (7,0) showed adsorption energy of ~ – 18.67 kcal/mol and high sensing ca pacity of about 80.4 % with relatively fast recovery times of approximately 32.64 s, making it promising candidate for CO detector material compared with the pristine nanotubes. In all calculations, the basis set su perposition error correction factor (BSSE) gave low values for the adsorption energies.