Sensing and elimination of the hazardous materials such as Sarin by metal functionalized γ-graphyne surface: A DFT study

Abstract

Abstract Sarin is an organophosphorus compound, poisonous and deadly, which is used in the preparation of chemical weapons. We are looking for materials for using as sensing and capturing of Sarin, so the effect of Li, Ti, Fe and Ni single atoms on the structural and electronic properties of graphyne (GY) toward Sarin adsorption was investigated by DFT-D calculations. Seven sites of GY and different distances from GY plane were investigated to gain the best structure of M-decorated GY. Then, adsorption of Sarin on the pristine and M-decorated GY was considered. The results showed that H1 is the best site for metal decoration and Sarin adsorption. Pristine GY is a semiconductor with direct band gap about 0.431 eV. Metal intern causes to change GY character into semi-metallic and decrease GY band gap. Decoration with all metals improves adsorption energy of Sarin, extremely, e.g. up to 4.5 times for Ti-decoration. Among six examined sites of Sarin, for Ni-decoration, etheric oxygen and for others, oxygen of carbonyl group is the best site for adsorption. In all systems, charge transfer happens from Sarin and metal to GY sheet. Also, in presence of the Sarin molecule, the band gap values decrease. Adsorption energies, location of metal atoms, metal and Sarin charges, band structure and partial density of state (PDOS) diagrams were brought and discussed. Ultimately, our study shows that Li, Ti, Fe and Ni-decorated GY can be used as a promising candidate for sensing and capturing applications of CWAs such as Sarin.