MOF-303作为多功能宿主：DFT分析金属结合和气体储存潜力

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-08-05 DOI:10.1016/j.comptc.2025.115409

Madhu Samolia

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引用次数: 0

摘要

金属有机骨架-303 （MOF-303）在吸附H2、CO2、NH3、H2O和CH4等多种气体方面的潜力得到了系统的研究。将一系列过渡金属和贵金属（Mn、Fe、Co、Ni、Cu、Zn、Ag、Pt、Au）掺入吡唑-3,5-二羧酸酯（PDC）连接剂中，研究金属掺杂对MOF-303气体吸附性能的影响。本研究采用DFT-D3色散校正对掺杂金属的MOF-303体系进行了Hirshfeld电荷分析。金属配体的键长与结合能之间存在明显的相关性，揭示了掺杂剂PDC相互作用的稳定性。金属如Mn、Fe、Co、Ni、Cu、Pt和Au形成稳定的配合物，而Zn和Ag则表现出排斥。价电子组态和d带中心对成键有重要影响。键长和气体吸附能之间的直接联系有助于调整MOF-303用于气体储存。这些见解支持为目标捕获和存储应用程序合理设计mof。

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MOF-303 as a multifunctional host: DFT analysis of metal binding and gas storage potential

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MOF-303 as a multifunctional host: DFT analysis of metal binding and gas storage potential

Metal-Organic Framework-303 (MOF-303) has been systematically investigated for its potential in the adsorption of various gases, including H₂, CO₂, NH₃, H₂O, and CH₄. A series of transition and noble metals (Mn, Fe, Co, Ni, Cu, Zn, Ag, Pt, Au) were incorporated into the pyrazole-3,5-dicarboxylate (PDC) linker to study the impact of metal doping on gas adsorption performance in MOF-303. This study employs DFT-D3 dispersion corrections to explore metal-doped MOF-303 systems with Hirshfeld charge analysis. A clear correlation between metal ligand bond lengths and binding energies reveals the stability of dopant PDC interactions. Metals like Mn, Fe, Co, Ni, Cu, Pt, and Au form stable complexes, while Zn and Ag show repulsion. Valence electron configuration and d-band center critically influence bonding. A direct link between bond lengths and gas adsorption energies aids in tuning MOF-303 for gas storage. These insights support rational design of MOFs for targeted capture and storage applications.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.