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首页> 外文期刊>Chemistry: A European journal >Porous M~(II)/Pyrimidine-4,6-Dicarboxylato Neutral Frameworks: Synthetic Influence on the Adsorption Capacity and Evaluation of CO_2-Adsorbent Interactions
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Porous M~(II)/Pyrimidine-4,6-Dicarboxylato Neutral Frameworks: Synthetic Influence on the Adsorption Capacity and Evaluation of CO_2-Adsorbent Interactions

机译：多孔M〜（II）/嘧啶-4,6-二羧基中性骨架：对吸附能力的合成影响及CO_2与吸附剂相互作用的评价

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The understanding of the factors that affect the real pore-network structure for a given bulk material due to different synthetic procedures is essential to develop the material with the best adsorption properties. In this work, we have deeply studied the influence of the crystallinity degree over the adsorption capacity on three new isostructural MOFs with the formula {[CdM(μ_4-pmdc)_2(H_2O)_2]?solv}_n (in which, pmdc=pyrimidine-4,6-dicarboxylate; solv=corresponding solvent; M~(II)=Cd (1), Mn (2), Zn (3)). Compared with other methods, the solvent-free synthesis stands as the most effective route because, apart from enabling the preparation of the heterometallic compounds 2 and 3, it also renders the adsorbents with the highest performance, which is indeed close to the expected one derived from Grand Canonical Monte Carlo (GCMC) calculations. The structural analysis of the as-synthesised and evacuated frameworks reveals the existence of a metal atom exposed to the pore. The accessibility of this site is limited due to its atomic environment, which is why it is considered as a pseudo-openmetal site. The chemical and physical characterisation confirms that this site can be modified as the metal atom is replaced in compounds 2 and 3. To assess the effect of the metal replacement on the adsorption behaviour, an exhaustive study of CO_2 experimental isotherms has been performed. The affinity of the pseudo-open metal sites towards CO_2 and the distribution of the preferred adsorption sites are discussed on the basis of DFT and GCMC calculations.
机译：对于由于不同的合成程序而影响给定散装材料的实际孔网络结构的因素的理解，对于开发具有最佳吸附性能的材料至关重要。在这项工作中，我们用公式{[CdM（μ_4-pmdc）_2（H_2O）_2]？solv} _n（其中pmdc =嘧啶-4，6-二羧酸酯;溶剂＝相应溶剂; M-（II）＝ Cd（1），Mn（2），Zn（3））。与其他方法相比，无溶剂合成是最有效的方法，因为除了能够制备杂金属化合物2和3外，它还使吸附剂具有最高的性能，这实际上与预期的吸附剂相近。根据Grand Canonical Monte Carlo（GCMC）计算得出。合成和抽空框架的结构分析表明存在暴露于孔中的金属原子。由于其原子环境，该站点的可访问性受到限制，这就是为什么将其视为伪露天金属站点。化学和物理特征证实，当化合物2和3中的金属原子被取代时，该位点可以被修饰。为了评估金属置换对吸附行为的影响，已对CO_2实验等温线进行了详尽的研究。在DFT和GCMC计算的基础上讨论了伪开放金属位点对CO_2的亲和力和优选吸附位点的分布。

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