Sn₃C₂monolayer with transition metal adatom for gas sensing: a density functional theory studies

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Sn3C2 monolayers are a novel 2D material with potential applications in gas sensing.
• Transition metal adatoms can significantly alter the electronic and adsorption properties of 2D materials.
• Developing efficient and recoverable gas sensors for environmental monitoring is crucial.

Purpose of the Study:

• To investigate the gas sensing properties of pristine and transition metal (TM)-adatom decorated Sn3C2 monolayers.
• To evaluate the potential of these materials as sensors or adsorbents for CO, CO2, NO, NO2, and SO2.
• To determine the recoverability of TM-Sn3C2 systems for gas sensing applications.

Main Methods:

• Density Functional Theory (DFT) calculations with van der Waals corrections were employed.
• Adsorption and desorption energetics of various gas molecules on TM-Sn3C2 were computed.
• An Arrhenius-type equation was used to assess the recovery time for gas desorption.

Main Results:

• Pristine Sn3C2 and 3d TMs exhibit strong adsorption, suitable for gas removal.
• 4d TMs (Ru, Rh, Pd) demonstrate applicability as recoverable gas sensors.
• Negative adsorption energies between -1 and -2 eV facilitate easier gas recovery at reasonable temperatures.

Conclusions:

• Rh-Sn3C2, Ru-Sn3C2, and Pd-Sn3C2 monolayers are identified as effective recoverable scavengers for target gases.
• The study provides insights into TM adatom effects on Sn3C2 monolayer properties.
• These findings highlight the potential of TM-Sn3C2 for advanced gas sensor and scavenger applications.