2026/02/16 by Marcus Djokic, Jose L. Mendoza-Cortes · 1 voice
Physics and Astronomy · #cond-mat.mtrl-sci #cond-mat.other #cond-mat.stat-mech #physics.chem-ph
arxiv published 2026/02/16 · arxiv updated 2026/02/19
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.