Nanostructured Pt-doped 2D MoSe₂: an efficient bifunctional electrocatalyst for both hydrogen evolution and oxygen...

Area of Science:

• Materials Science
• Nanotechnology
• Computational Chemistry

Background:

• Two-dimensional transition metal dichalcogenides (TMDs) offer tunable properties for nanomaterials applications.
• The basal plane of 2D TMDs is typically inert, limiting their use in electrocatalysis.
• Activating the basal plane via doping or vacancies is crucial for industrial applications.

Purpose of the Study:

• To computationally design and investigate the electronic properties and electrocatalytic activity of platinum-doped 2D Molybdenum Diselenide (Pt-MoSe2).
• To explore the potential of Pt-MoSe2 as a bifunctional electrocatalyst for hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR).

Main Methods:

• First-principles hybrid density functional theory (DFT) calculations were employed.
• Periodic DFT was used to compute electronic properties of pristine and Pt-doped MoSe2.
• Non-periodic DFT with a molecular cluster model (Pt1-Mo9Se21) determined HER and ORR mechanisms.

Main Results:

• Platinum doping in MoSe2 resulted in a zero band gap, activating the basal plane.
• Pt-MoSe2 exhibited excellent bifunctional electrocatalytic activity for both HER and ORR.
• Calculated energy barriers indicate favorable kinetics for HER (Volmer-Heyrovsky) and ORR (four-electron transfer).

Conclusions:

• 2D Pt-MoSe2 is a promising, highly efficient bifunctional electrocatalyst for HER and ORR.
• Pt-doping significantly enhances the catalytic performance of MoSe2.
• This work presents a viable strategy for designing advanced catalysts for hydrogen production and oxygen reduction.