TM (Pd, Cu, Mo) Modified ZrSe₂ Monolayer: A Promising Sensing Material for Environmentally Friendly Insulating...

Area of Science:

• Materials Science
• Environmental Science
• Chemistry

Background:

• The C5F10O/CO2 mixed gas is a potential SF6 alternative, but decomposes into harmful gases like C2F4, CO, and COF2 during electrical faults.
• These decomposition gases pose risks to environmental safety and equipment integrity.
• Developing effective sensors for these gases is crucial for monitoring and safety.

Purpose of the Study:

• To investigate the adsorption and sensing capabilities of transition metal (TM = Pd, Cu, Mo) modified ZrSe2 monolayers for C2F4, CO, and COF2.
• To identify promising materials for gas sensing and capture applications.

Main Methods:

• First-principles calculations were employed to analyze the adsorption properties of TM-modified ZrSe2.
• Binding energy analysis identified the most stable doping site (TH site).
• Thermodynamic properties, adsorption energy, distance, charge transfer, differential charge density (DCD), density of states (DOS), and desorption properties were calculated.

Main Results:

• Transition metal modification significantly enhanced the adsorption capabilities of ZrSe2 monolayers.
• Mo-ZrSe2 demonstrated ideal reusable sensing for C2F4.
• Mo-ZrSe2 showed suitability for permanent CO capture due to slow desorption.
• Pd-ZrSe2 and Cu-ZrSe2 exhibited excellent CO adsorption with rapid desorption at high temperatures.

Conclusions:

• TM-modified ZrSe2 monolayers offer improved gas adsorption and sensing performance compared to intrinsic ZrSe2.
• Mo-ZrSe2 is a promising candidate for C2F4 sensors and CO capture.
• Pd-ZrSe2 and Cu-ZrSe2 are suitable for CO sensing applications with rapid desorption characteristics.
• This research provides insights into gas sensing mechanisms and identifies potential materials for advanced gas-sensitive devices.