Graphdiyne doped with TM As sensing material for detecting dissolved gases in transformer: A DFT study

Abstract

To perform the dissolved gas analysis in transformer oil, in this work, we propose the TM-GDY monolayer as a promising sensing material for three typical dissolved gases CO, C₂H₂, C₂H₄, CH₄, and H₂. We find that Ni and Pd atoms can be chemically stably adsorbed on the GDY surface with a binding energy of −2.516 eV and −2.704 eV. For gas adsorption systems, it is found that the TM-GDY monolayer allows the chemisorption of CO, C₂H₂ and C₂H₄ molecules. For CO, C₂H₂ and C₂H₄ adsorption, hybridization of states between TM atomic d orbital and C atomic p orbitals in molecule can be observed in DOS, indicating considerable chemical interactions. Besides, the analysis of electronic properties of the gas/TM-GDY system reveals its potential as a resistance-type CO, C₂H₂ and C₂H₄ with sensing responses of more than 50 % (excpet CO/Pd-GDY). At 398 K, the desorption time of CO, C₂H₂ and C₂H₄ gases from TM-GDY surface is less than 10² s, so Ni-GDY and Pd-GDY can be used as a material for repeated use of CO, C₂H₂ and C₂H₄ sensor.