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Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

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Strain-Engineered Jacutingaite Analogs as Efficient 2D Catalysts for Hydrogen Evolution Reactions.

Caique C Oliveira¹, Pedro A S Autreto¹

¹Center for Natural and Human Sciences (CCNH), Federal University of ABC (UFABC), 09210-170 Santo André, SP, Brazil.

|January 8, 2026

Summary

Strain engineering in Pt2XSe3 (X = Hg, Zn) enhances hydrogen evolution reactions (HER). Compressive strain optimizes hydrogen binding energy, boosting catalytic activity for 2D materials.

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Area of Science:

Materials Science
Catalysis
Computational Chemistry

Background:

The Hydrogen Evolution Reaction (HER) is crucial for sustainable energy production.
Developing efficient electrocatalysts for HER is a key challenge.
Two-dimensional (2D) materials offer unique properties for catalysis.

Purpose of the Study:

Investigate the catalytic properties of Pt2XSe3 (X = Hg, Zn) for HER.
Explore the effect of strain engineering on HER activity.
Understand the underlying mechanisms of catalytic enhancement.

Main Methods:

State-of-the-art ab initio simulations.
Density Functional Theory (DFT) calculations.
Analysis of hydrogen binding energy, d-band centers, and charge distribution.

Main Results:

Pt2XSe3 (X = Hg, Zn) exhibit superior HER activity under acidic conditions.
Compressive strain (3%) achieves near-thermoneutral H adsorption, optimizing binding energy.
Strain influences d-band centers and bonding strength (ICOHP), affecting catalytic performance.

Conclusions:

Strain engineering is an effective strategy to tailor 2D material catalysts for HER.
Mechanical manipulation can significantly alter electronic properties and boost catalytic performance.
Pt2XSe3 materials show promise as efficient electrocatalysts for HER.