High-Throughput Screening Unveils a Novel Non-Janus MoSH Monolayer as a Promising Candidate for Catalysis

Area of Science:

• Materials Science
• Condensed Matter Physics
• Surface Science

Background:

• Determining hydrogen atom positions in 2D MoSH monolayers is experimentally difficult.
• Previous research focused on Janus-structured MoSH models.

Purpose of the Study:

• To identify stable non-Janus MoSH structures.
• To investigate the properties and potential applications of novel MoSH monolayers.

Main Methods:

• High-throughput screening.
• First-principles calculations.
• Energetic, thermodynamic, and dynamic stability analyses.

Main Results:

• Identified a stable reversed 2H-MoSH monolayer with a non-Janus structure.
• Confirmed robust stability and higher binding energy (-2.95 eV) compared to Janus MoSH.
• Observed a structural phase transition to hybrid 1T'-MoSH at 600 K.
• Demonstrated high catalytic performance for oxygen and hydrogen evolution with low overpotentials.

Conclusions:

• The reversed 2H-MoSH monolayer is a stable, promising material for electronic and catalytic applications.
• This discovery expands the known family of 2D transition metal dichalcogenides (TMDCs).