Pt/ γ -graphyne as a new electrode material for fuel cells

VICENTIN, EMILIANO; CABANA, NANCY; SÁNCHEZ, JORGE L. NAVARRO; NAZMUTDINOV, RENAT; BUDINI, NICOLÁS; QUAINO, PAOLA

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Año: 2026 vol. 722

0169-4332

The development of efficient and stable electrocatalysts for hydrogen-related reactions in fuel cells remainsa challenge for sustainable energy technologies. In this work, we investigate Pt/γ-graphyne (Pt/γ-G) as anovel electrode material using molecular modeling and DFT calculations. The graphyne is described both asa periodic slab and as a molecular cluster. We analyze the stability, charge redistribution, and electronicstructure of Pt deposited on γ-G at various binding sites. It is shown that Pt atoms are chemisorbed in γ-G,with covalent interactions between the Pt d-orbitals and the sp- and sp2 -hybridized carbon network dominating.This interaction induces significant charge redistribution and electronic structure modulation, which enhancesthe reactivity of the material. Finally, the hydrogen adsorption demonstrates a favorable thermodynamics atPt-decorated bridge sites, consistent with the Sabatier’s principle for an optimal catalytic activity. The Volmerstep is addressed in terms of a quantum mechanical theory. These findings highlight Pt/γ-G as a promisingcatalyst for hydrogen reactions, providing fundamental insights into the design of advanced carbon-basedelectrocatalysts for clean energy applications.