▎ 摘　　要

In this study, we have studied the interaction of Phosgene (COCl2) on two configurations of Titanium doped Graphene Nanoribbons (GNR)- Armchair GNR and ZigZag GNR. We analyze the changes in the electronic structure of the substrate before and after the adsorption of Phosgene, with the help of Density Functional Theory (DFT) calculations. The Titanium doping was assumed to be substitutional. The Phosgene gas molecule was introduced in multiple configurations to account for the randomness of the incoming gas molecule on the substrate. Our results indicate that the Titanium atom causes a catalytic splitting of the C-Cl bond, reducing the toxic gas into less harmful by-products. Carbon mono-oxide gas is released after the adsorption, while the Chlorine atoms attach to the substrate. The Oxygen atom in the gas can partially shield the C-Cl bond and form a physical barrier to the splitting. However, this effect was seen only in a small minority of the cases we studied. This study was further extended to two othermolecules - onewith an S-Cl bond (SOCl2-Thionyl Chloride) and one with an O-Cl bond (POCl3) to determine whether the catalytic splitting observed in Phosgene is a consequence of the interaction of Ti with the C-Cl bond, or the interaction of Ti with the electron cloud of the Cl atom. Our results demonstrate that Ti-doped graphene nanoribbons have great potential to be used as a platform for toxic gas treatment as well as sensing.