Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS₂: A First-Principles Calculation

Area of Science:

• Materials Science
• Surface Chemistry
• Catalysis

Background:

• Molybdenum disulfide (MoS2) is a promising material for gas sensing applications.
• Understanding the adsorption behavior of molecules on MoS2 is crucial for optimizing its performance.

Purpose of the Study:

• To investigate the adsorption of formaldehyde (H2CO) on pristine and zinc-doped MoS2 monolayers.
• To explore the potential of doped MoS2 as a selective catalyst and gas sensor.

Main Methods:

• First-principles density functional theory calculations were employed.
• The adsorption energies and electronic structure changes were analyzed for different adsorption configurations.

Main Results:

• Pristine MoS2 shows weak adsorption of H2CO with minimal electronic structure changes.
• Zinc doping creates ZnMo3 clusters, forming a selective catalytic surface.
• H2CO adsorption on Zn-doped MoS2 exhibits strong chemical interaction (0.80-0.98 eV) when the oxygen end is downward, altering the electronic band structure.
• Weak physisorption (0.11-0.15 eV) occurs when the hydrogen end is downward.

Conclusions:

• Zinc doping significantly enhances the adsorption of H2CO on MoS2 monolayers.
• The altered electronic properties of doped MoS2 suggest its potential for H2CO detection.
• Doping MoS2 is a viable strategy to improve its gas sensing capabilities.