Highlighting the Potential of Synergistic Cu–Pt Single-Atom Alloy Sub-nanoclusters for Enhanced H2 Adsorption: A DFT Investigation
João Paulo Cerqueira Felix, Wanderson Souza Araújo, João Marcos Tomaz Palheta, Jônatas Favotto Dalmedico, Fabiano Pereira de Oliveira, Alexandre C. Dias, Diego Guedes-Sobrinho, Celso R. C. Rêgo, Renato L. T. Parreira, Maurício J. Piotrowski
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.
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…
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Taxonomy
TopicsNanomaterials for catalytic reactions · Catalytic Processes in Materials Science · Nanocluster Synthesis and Applications