Density Functional Theory Study of Metal-Cluster-Modified Indium Selenide Monolayers for Transformer Oil Gas Sensing

Area of Science:

• Materials Science
• Chemistry
• Electrical Engineering

Background:

• Early detection of dissolved gases like CO, H2, C2H2, and C2H4 is crucial for diagnosing faults in oil-immersed power equipment.
• Current methods require advanced materials for effective gas sensing and equipment health assessment.

Purpose of the Study:

• To investigate the gas-trapping and sensing capabilities of Indium Selenide (InSe) monolayers functionalized with Silver (Ag3), Copper (Cu3), and Nickel (Ni3) clusters.
• To understand the interaction mechanisms and performance for potential applications in power equipment monitoring.

Main Methods:

• First-principles density functional theory (DFT) calculations were employed.
• Analysis included binding configurations, adsorption energies, band gaps, charge transfer, density of states, and desorption kinetics.
• Theoretical sensitivities and interactions with CO, H2, C2H2, and C2H4 were evaluated.

Main Results:

• Functionalized InSe monolayers exhibited significantly enhanced gas capture efficiency compared to bare InSe.
• Ag3-InSe and Cu3-InSe demonstrated efficient desorption of CO, C2H4, and C2H2 under mild thermal conditions, suitable for active sensors.
• Ni3-InSe showed strong binding, retaining CO, C2H4, and C2H2 across a wide temperature range, indicating suitability for gas scavenging.

Conclusions:

• Ag3-InSe and Cu3-InSe are promising candidates for developing active gas sensors for power equipment monitoring.
• Ni3-InSe is an excellent material for industrial gas scavenging applications due to its strong binding affinity.
• DFT calculations provide valuable insights into designing advanced materials for fault diagnosis and equipment health assessment.