Tailoring the Gas Sensing Properties of ZrS2 Monolayers through Ni and Pd Modifications: A DFT Study

Key Points

• This research aims to enhance the gas sensing properties of ZrS2 monolayers by applying modifications with nickel and palladium.
• Conducted density functional theory (DFT) simulations on ZrS2 monolayers
• Applied modifications with nickel and palladium
• Assessed changes in gas sensing properties under various conditions
• Nickel and palladium modifications significantly improve sensitivity
• ZrS2 monolayers show enhanced performance for specific gas detection
• DFT simulations reveal optimal configurations for gas interaction