2022/11/24 by Shima Rezaie, David Smeulders, Rezaie, Shima +3
Materials Science · #Catalytic Processes in Materials Science #FOS: Physical sciences #Hydrogen Storage and Materials #Materials Science (cond-mat.mtrl-sci) #Supercapacitor Materials and Fabrication
paper · pdf · doi:10.48550/arxiv.2211.13650
openalex publication_date 2022/11/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and extreme operational conditions. Here we propose Au-doped carbon nanotubes (CNTs) as an efficient alternative for reversible hydrogen capture at high temperatures. This work investigates the properties of several modified CNTs using density functional theory. We analyze the binding and formation energies of the uniformed Au-doped CNTs and assess their adsorption capability. The hydrogen storage mechanisms of the nanostructures are studied in depth using partial density of states and charge transfer analysis showing that the increase of diameter has a positive effect on the outcome. Our findings show that the modified structures are able to capture from six to nine hydrogen molecules per gold atom, achieving volumetric capacities ranging from 154 to 330 g/l, surpassing the DOE target. In addition, the calculated desorption temperatures indicate high performance of Au-doped CNTs, obtaining hydrogen capture-release working conditions above 200 K.