2024/12/16 by Thomas Leiner, David Holec, Leiner, Thomas +1
Chemistry · Engineering · Materials Science · #Adsorption #Boron and Carbon Nanomaterials Research #Carbon fibers #Carbon nanotube #Carbon nanotube quantum dot #Catalysis #Chemical engineering #Chemical physics #Chemistry #Composite material #Composite number #Engineering #Graphene #Graphene research and applications #Hydrogen #Hydrogen Storage and Materials #Materials science #Nanotechnology #Nanotube #Organic chemistry #Physical chemistry
paper · pdf · doi:10.1016/j.cartre.2025.100535
openalex publication_date 2025/06/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/05/06
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and an (8,0) carbon nanotube (CNT) decorated with adatoms of various elements. Using molecular dynamics (MD) simulations and the universal interatomic potential ’PreFerred Potential’ (PFP) implemented in the Matlantis framework, we explore the hydrogen storage capabilities of these doped carbon structures at 77 K. We analyze the adsorption efficiency based on the position of adatoms (top, bridge, and hollow sites) and find that the group II elements, such as calcium and strontium, exhibit significant hydrogen uptake. Additionally, light elements like lithium and sodium demonstrate enhanced gravimetric hydrogen storage due to their low atomic mass. Our findings provide insights into the potential of doped graphene and CNTs for efficient hydrogen storage applications.