Pd-decorated C3N monolayer as a potential toxic gas sensor in dry-type transformers: A first-principles study

Abstract

The fist-principles theory is applied in this work to investigate the Pd-decorated property on the C3N monolayer and the sensing behavior of Pd-decorated C3N (Pd-C3N) monolayer upon two toxic gases in the dry-type transformers. Results indicates that the Pd dopant prefers to be decorated on the BC-C site with the Eb of −1.40 eV. Chemisorption is identified for both HCHO and C2H3Cl system with Ead of −1.20 and −1.54 eV, respectively. The DOS analysis give the electronic deformation in the Pd-C3N system caused by gas adsorption, while the BS and the frontier molecular orbital theory are applied to analyze the sensing mechanism of Pd-C3N monolayer upon gas detection. The combined analyses show the desirable sensing response in two gas systems, and the strong potential of Pd-C3N monolayer for exploration of a novel gas sensor to evaluate the operation status of the dry-type transformers.