Metal-Decorated Phthalocyanine Monolayer as a Potential Gas Sensing Material for Phosgene: A First-Principles Study
Year: 2022
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide Research into a gas sensing material with excellent performance to detect or remove toxic phosgene (COCl 2 ) is of great significance to environmental and biological protection. In the present work, the adsorption performance of COCl 2 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 COCl 2 on pristine Pc and CuPc both belong to physisorption, indicating that they are not suitable gas sensing materials for COCl 2 . When Pc sheets are decorated by Ga and Ru atoms, the adsorption of COCl 2 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 COCl 2 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 COCl 2 adsorption results in a significant conductivity variation of the RuPc monolayer, demonstrating it exhibits a high sensitivity to the COCl 2 molecule. Meanwhile, quick desorption processes were noticed at various temperatures for the COCl 2 /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.
Source: ACS Omega
Authors: Chen Wang, Yajun Wang, Qijun Guo, Enrui Dai, Zhifeng Nie
Institution: Kunming University
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,250
Awards: G1897401288, G1903787734, G8911996253
OpenAlex ID: W4282829755