通过金属节点交换和配体官能化增强MOF-5的氢吸附能力
Enhancing Hydrogen Adsorption Ability of MOF-5 with Metal Node Exchange and Linker Functionalisation
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中文总结 AI 辅助
该研究通过第一性原理探究MOF-5的金属节点交换与配体官能化改性，发现Cd中心结合NO₂基团可显著提升其氢吸附能力，为储氢吸附材料开发提供设计框架。
中文摘要 AI 辅助
在寻找有前景的储氢材料候选物时，我们从第一性原理出发研究了金属有机框架5（MOF-5）的衍生物，包括金属中心的等电子取代（Zn→Mg、Cd）以及用NH₂、OH和NO₂基团进行的配体官能化。金属节点取代始终起到稳定作用，而配体官能化则系统性地增强了金属氧簇位点处的H₂结合。Cd中心与NO₂基团的组合被证明是最有效的，其吸附能为-15.58 kJ mol⁻¹，显著优于原始MOF-5的储氢能力。详细的电子结构分析阐明了框架局部环境如何与客体分子配位，为指导先进吸附材料的实验开发提供了可靠的设计框架。
英文摘要
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 $\rightarrow$ 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$^{\text{-1}}$, 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.
