AUTHOR=Jia Lufen , Chen Jianxing , Cui Xiaosen , Wang Zhongchang , Zeng Wen , Zhou Qu 

TITLE=Gas Sensing Mechanism and Adsorption Properties of C2H4 and CO Molecules on the Ag3–HfSe2 Monolayer: A First-Principle Study

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 10 - 2022

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.911170

DOI=10.3389/fchem.2022.911170

ISSN=2296-2646

ABSTRACT=The detection in dissolved gases in oil is an important method for the analysis of transformer fault diagnosis. In this paper, the potential doped structure of the Ag3 cluster on the HfSe2 monolayer and adsorption behavior of CO and C2H4 upon Ag3-HfSe2 were studied theoretically. Herein, the binding energy, adsorption energy, band structure, density of state (DOS), the partial density of state （PDOS）, Mulliken charge analysis, and frontier molecular orbital were investigated. The results show that the adsorption effect on C2H4 is stronger than CO. The electrical sensitivity and anti-interference were studied based on the bandgap and adsorption energy of gases. Especially, there is an increase of 55.49% in the electrical sensitivity of C2H4 after the adsorption. Comparing the adsorption energy of different gases, it was found that only the C2H4 system is chemisorption while the others are physisorption. It illustrates the great anti-interference in the detection of C2H4. Therefore, the study explores the potential of HfSe2 modified materials for sensing and detecting CO and C2H4 to estimate the working state of power transformers.