Tailoring the adsorption properties of 2D materials for targeted chemical processes is a central challenge in surface science. In particular, modulating hydrogen binding on graphene has strong relevance for catalysis and energy applications. In this study, we investigate hydrogen chemisorption across ten distinct moiré superstructures formed by graphene on various metal substrates combining density functional theory (DFT) calculations with detailed analysis of local geometric and electronic modulations induced by the moiré patterns. The results reveal that local strain and periodic variation in charge redistribution within moiré regions can enhance hydrogen adsorption affinity in specific sites, compared to flat graphene. This study demonstrates how moiré engineering provides a route to spatially tune reactivity on graphene and could guide design of hybrid 2D systems with enhanced catalytic capability.
You can find this work published in:
Moiré-Induced Enhanced Hydrogen Adsorption on Graphene, D. Arribas, A. Sáez-Coronado, B. Cirera, N. Blanco, J. Ignacio Martínez, A. Gutiérrez, J. A. Martín-Gago, I. Palacio and P. Merino, Small 2025, 21, e07323. Link