Acrolein Adsorption on Graphyne Nanotube: A Density Functional Theory Study

Abstract

We have used density functional theory to investigate the possibility of using graphyne nanotubes for acrolein detection. Adsorption of acrolein on the armchair and zigzag nanotubes based on α-graphyne was studied. The results show that acrolein is physisorbed on graphyne nanotubes with large adsorption distance, small adsorption energy, and small charge transfer. Calculations of the electronic band structures and density of states indicate that acrolein adsorption has a considerable effect on the electronic properties of graphyne nanotubes. These nanotubes with metallic and semiconducting properties become n-type semiconductors with acrolein adsorption due to the charge transfer from molecule to graphyne nanotubes. Our results suggest the graphyne nanotubes as promising sensors for detection of acrolein.