# Highlighting the Potential of Synergistic Cu–Pt Single-Atom Alloy Sub-nanoclusters for Enhanced H2 Adsorption: A DFT Investigation

## TL;DR

This study explores how combining copper and platinum in tiny clusters enhances hydrogen adsorption, offering insights for better catalysts and hydrogen technologies.

## Contribution

The novel contribution is the discovery of synergistic effects in Cu–Pt sub-nanoclusters that enable strong H2 adsorption through bond breaking and charge transfer.

## Key findings

- Cu–Pt sub-nanoclusters show stronger H2 interactions with bond breaking and charge transfer.
- Pure Cu sub-nanoclusters exhibit weak H2 adsorption with minimal structural changes.
- Stable Cu sub-nanocluster sizes (4, 6, 8, 10, 12) were identified through stability analysis.

## Abstract

Single-atom alloy
sub-nanoclusters offer promising potential for
understanding intricate interfacial phenomena at the atomic level,
enabling the rational design of efficient catalysts and nanomaterials
for H2 energy storage, purification, and conversion. Herein,
we employed density functional theory calculations improved by van
der Waals corrections to investigate H2 adsorption on pure
copper (Cu
n
) and copper–platinum
(Cu
n–1Pt) sub-nanoclusters. We
characterized Cu
n
sub-nanoclusters ranging
from n = 2 to n = 14, identifying
the most stable sizes (4, 6, 8, 10, and 12) through a set of stability
analysis. Subsequently, we substituted a single Cu atom with Pt to
form single-atom alloy Cu
n–1Pt
sub-nanoclusters, which showed enhanced stabilization and reactivity
compared to pure Cu sub-nanoclusters. While Cu-only sub-nanoclusters
exhibited weak side-on interactions with H2, resulting
in minimal charge transfer and negligible structural changes, CuPt-based
sub-nanoclusters showed strong interactions characterized by molecular
dissociation (H–H bond breaking) and significant charge transfer
from the sub-nanoclusters to the H atoms. These findings highlight
the synergistic effects of the Cu–Pt combination and provide
valuable insights into the fundamental processes of H2 adsorption
on metal sub-nanoclusters, with significant implications for catalytic
applications and materials design in hydrogen-related technologies.