Ferrocene-functionalized covalent organic framework exceeding the ultimate hydrogen storage targets: a first-principles multiscale computational study
Abstract
The development of efficient hydrogen storage materials is crucial for advancing the hydrogen economy and meeting the U.S. Department of Energy's targets of 6.5 wt% and 50 g H<sub>2</sub>/L for automotive applications. We present a computational study of ferrocene-functionalized covalent organic frameworks (COFs) for hydrogen storage. Following the <b>M</b>ulti-binding <b>S</b>ites <b>U</b>nited in <b>C</b>ovalent-<b>O</b>rganic <b>F</b>ramework (MSUCOF) approach, we introduce MSUCOF-4-FeCp, designed by incorporating ferrocene (FeCp<sub>2</sub>) moieties into IRCOF-102. Notably, it achieves exceptional performance with gravimetric and volumetric uptakes of 18.0 wt% and 72.6 g H<sub>2</sub>/L at 298 K and 700 bar. The material exhibits optimal binding energies (15-20 kJ/mol) ensuring both high storage capacity and deliverable hydrogen under practical conditions. This work establishes ferrocene functionalization as a cost-effective alternative to precious metal incorporation in COFs.
Cite
@article{arxiv.2602.14927,
title = {Ferrocene-functionalized covalent organic framework exceeding the ultimate hydrogen storage targets: a first-principles multiscale computational study},
author = {Marcus Djokic and Jose L. Mendoza-Cortes},
journal= {arXiv preprint arXiv:2602.14927},
year = {2026}
}
Comments
24 pages, 12 figures