Enhanced hydrogen storage in gold-doped carbon nanotubes: A first-principles study

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Abstract

Hydrogen as a clean energy source is receiving great attention, and over-ground storage using porous materials has been identified as a promising alternative to current solutions. 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.

Original languageEnglish
Article number146525
Number of pages9
JournalChemical Engineering Journal
Volume476
DOIs
Publication statusPublished - 15 Nov 2023

Funding

A.L-T acknowledges funding by the Irene Curie Fellowship program of the Eindhoven University of Technology and EIRES – Eindhoven Institute for Renewable Energy Systems.

FundersFunder number
Eindhoven University of Technology

    Keywords

    • Binding energy
    • Carbon nanotubes (CNT)
    • density functional theory (DFT)
    • Hydrogen storage
    • Structural doping

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