Enhancing Hydrogen Adsorption Ability of MOF-5 with Metal Node Exchange and Linker Functionalisation
Abstract
In the search for promising material candidates for hydrogen storage, we investigate from first principles derivatives of metal organic framework 5 (MOF-5), including isoelectronic substitution of the metal centers (Zn → Mg, Cd) and linker functionalization with NH2, OH, and NO2 groups. Metal-node substitution consistently stabilises and ligand functionalization systematically enhances H2 binding at the metal-oxo cluster sites. The combination of Cd centers and NO2 groups proves to be most efficient, yielding an adsorption energy of -15.58 kJ mol−1, which substantially outperforms the storage ability of pristine MOF-5. Detailed electronic structure analysis clarifies how the local framework environment coordinates the guest molecule, providing a robust design framework to guide the experimental development of advanced adsorbent materials.
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BibTeX
@misc{edzards2026enhancing,
title = {{Enhancing Hydrogen Adsorption Ability of MOF-5 with Metal Node Exchange and Linker Functionalisation}},
author = {Joshua Edzards and Holger-Dietrich Sassnick and Caterina Cocchi},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2608.16531},
eprint = {2608.16531},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2608.16531},
}
RIS
TY - UNPB
TI - Enhancing Hydrogen Adsorption Ability of MOF-5 with Metal Node Exchange and Linker Functionalisation
AU - Joshua Edzards
AU - Holger-Dietrich Sassnick
AU - Caterina Cocchi
PY - 2026
DA - 2026/09/15
PB - arXiv
DO - 10.48550/arxiv.2608.16531
UR - https://arxiv.org/abs/2608.16531
AB - In the search for promising material candidates for hydrogen storage, we investigate from first principles derivatives of metal organic framework 5 (MOF-5), including isoelectronic substitution of the metal centers (Zn → Mg, Cd) and linker functionalization with NH_2, OH, and NO_2 groups. Metal-node substitution consistently stabilises and ligand functionalization systematically enhances H_2 binding at the metal-oxo cluster sites. The combination of Cd centers and NO_2 groups proves to be most efficient, yielding an adsorption energy of -15.58 kJ mol^−1, which substantially outperforms the storage ability of pristine MOF-5. Detailed electronic structure analysis clarifies how the local framework environment coordinates the guest molecule, providing a robust design framework to guide the experimental development of advanced adsorbent materials.
ER -