Theoretical Calculation of Dissolved Gas in Transformer Oil Using the Gas Sensitive Properties of Sc- and Ti-Modified ZrS₂

Abstract

To guarantee the secure functioning of the complete power system and minimize the risks associated with oil-filled transformers during their operation, it is greatly important to carry out gas sensing studies of dissolved gases in transformer research. Through the utilization of first-principles density functional theory calculations, the adsorption energy, electronic characteristics, and recuperation duration of ZrS 2 modified with Sc and Ti were examined. The results show that compared to those of the initial ZrS 2 material, the doping of TM atoms Sc and Ti significantly improved the adsorption properties of the material, and the adsorption of CO and C 2 H 4 showed chemisorption. The adsorption capacity for gases decrease in the following order: C 2 H 4 > CO > H 2 . The calculated recovery times indicate that Sc-ZrS 2 and Ti-ZrS 2 were ideal carbon monoxide sensing materials under the specific conditions. The results of this work can establish a fundamental rationale for the use of ZrS 2 in sensing the conditions of oil-immersed transformers.