gamma-Graphyne nanotube as nanofilter for cigarette smoke based on chemisorption properties - A first-principles study

摘要

The chemisorption behavior of tobacco smoke molecules (TSMs) such as acrolein, acrylamide, and nicotine on gamma-graphyne nanotube (GNT) was studied by means of density functional theory (DFT) technique. The geometric solidity of pristine gamma-GNT is verified in terms of cohesive energy with phonon-band structure. The prime motivation of this research article is to filter TSMs using gamma-GNT. The chemisorption of different preferential interaction sites of TSMs on gamma-GNT is explored in connection with the energy gap, adsorption energy, and Bader charge transfer. Importantly, the high negative value of adsorption energy is perceived upon the chemisorption of TSMs on gamma-GNT. The novel aspects of the present research suggest that the gamma-GNT can be efficiently utilized as nanofilter to remove TSMs.