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

## TL;DR

This paper explores how stretching or compressing 2D materials can improve their ability to produce hydrogen efficiently.

## Contribution

The study introduces strain engineering as a novel method to enhance the catalytic performance of 2D materials for hydrogen evolution.

## Key findings

- Late transition metal sites (Hg and Zn) show superior HER activity under acidic conditions.
- A 3% compressive strain leads to near-thermoneutral H binding energy.
- Strain alters d-band centers and bonding strength, affecting catalytic performance.

## Abstract

The catalytic properties of Pt2XSe3 (X =
Hg, Zn) for Hydrogen Evolution Reactions (HER) have been investigated
based on state-of-the-art ab initio simulations. Our findings indicate
that the late transition metal sites (Hg and Zn) demonstrate superior
activity for HER under acidic conditions. Moreover, lattice stretching
or compression can significantly influence the H binding energy, achieving
near-thermoneutral adsorption at a 3% compressive strain. This effect
is attributed to the alterations in the d-band centers of late transition
metal (X) sites and changes in the bonding strength, demonstrated
by the changes in the integrated Crystal Orbital Hamilton Population
(ICOHP). Furthermore, charge difference analysis reveals how charge
accumulation between the X and Pt atoms changes as the structure is
stretched (tensile strain), weakening the interactions with the H
adsorbate due to the increased electrostatic repulsion. Our contribution
explores strain engineering as an effective approach to tailor the
catalytic activity of 2D materials for HER by providing insights into
the role of mechanical manipulation in altering electronic properties
and boosting catalytic performance.