Experimental and Theoretical Insights to Demonstrate the Hydrogen Evolution Activity of Layered Platinum Dichalcogenides Electrocatalysts

Hydrogen is a highly efficient and clean renewable energy source and water splitting through electrocatalytic hydrogen evolution is a most promising approach for hydrogen generation. Layered transition metal dichalcogenides-based nano-structures have recently attracted significant interest as robust and durable catalysts for hydrogen evolution. We systematically investigated the platinum (Pt) based dichalcogenides (PtS₂, PtSe₂ and PtTe₂) as highly energetic and robust hydrogen evolution electrocatalysts. PtTe₂ catalyst unveiled the rapid hydrogen evolution process with the low overpotentials of 75 and 92 mV (vs. RHE) at a current density of 10 mA cm⁻², and the small Tafel slopes of 64 and 59 mV/dec in acidic and alkaline medium, respectively. The fabricated PtTe₂ electrocatalyst explored a better catalytic activity than PtS₂ and PtSe₂. The density functional theory estimations explored that the observed small Gibbs free energy for H-adsorption of PtTe₂ was given the prominent role to achieve the superior electrocatalytic and excellent stability activity towards hydrogen evolution due to a smaller bandgap and the metallic nature. We believe that this work will offer a key path to use Pt based dichalcogenides for hydrogen evolution electrocatalysts.