Adsorption studies of phosgene gas towards metal atoms doped armchair graphene nanoribbon: A DFT approach.

Phosgene is a toxic gas that is used in industries that cause major health problems. To monitor this gas leakage the efficient method is the nanomaterial-based gas sensor. Armchair Graphene Nano Ribbon (AGNR) is one of the efficient materials for gas detection. So, we employed the Density Functional Theory (DFT) based calculations to study the structural stability of the AGNR and metal atoms (Pd, Pt, and Sn) doped AGNR, the adsorption behaviour of AGNR towards phosgene and electronic properties of AGNR and metal atoms doped AGNR before and after adsorption of phosgene gas. With the formation energy calculations, we identified that all the systems were thermodynamically stable. The Pd and Pt-doped AGNR has shown strong adsorption towards the phosgene gas with chemisorption. Also, there is a huge amount of charge transfers taking place. The band structure and Density of States (DOS) results support the adsorption studies. Our results give insight into making a good gas sensor for the detection of phosgene gas. [ABSTRACT FROM AUTHOR]