LAUSR

Research into a gas sensing material with excellent performance to detect or remove toxic phosgene (COCl2) is of great significance to environmental and biological protection. In the present work, the adsorption performance of COCl2 on pristine phthalocyanine (Pc) and metal-decorated Pc (MePc, Me = Cu, Ga, and Ru) monolayers was studied by first-principles calculations. The results show that the absorption process of COCl2 on pristine Pc and CuPc both belong to physisorption, indicating that they are not suitable gas sensing materials for COCl2. When Pc sheets are decorated by Ga and Ru atoms, the adsorption of COCl2 is changed into chemisorption, and the corresponding adsorption energies are −0.57 and −0.50 eV for GaPc and RuPc, respectively. The microcosmic mechanism between COCl2 and adsorbents (GaPc, RuPc) was clarified by the analysis of the density of states, the charge density difference, and the Hirshfeld charge. In addition, the COCl2 adsorption results in a significant conductivity variation of the RuPc monolayer, demonstrating it exhibits a high sensitivity to the COCl2 molecule. Meanwhile, quick desorption processes were noticed at various temperatures for the COCl2/RuPc system. Consequently, the RuPc monolayer can be considered as a potential candidate for phosgene sensors because of the moderate adsorption strength, high sensitivity, and fast desorption speed.