The present work is focused in the theoretical study of a porous coordination polymer formed by isonicotinylhydrazine (INH), 1,4-benzenedicarboxylic (14BDC) acid, and Co2+. This coordination polymer [Co{CP}] was studied by density of states and charge density difference, which allowed determining its electronic properties, transitions of valence to conduction band and its post-synthesis capacity. We have also evaluated the possibility of inserting lithium into the structure and observed that the resulting structure is stable and energetically favorable. Furthermore, taking into account gas adsorption applications, the insertion of a H2 was also conducted in both [Co{CP}] and lithium-doped structure. Our results have showed that the adsorption of hydrogen in Co{CP} is energetically unfavorable, while in the lithium-doped structure, it showed remarkable potential. Overall, we were able to show in this work after thorough calculation that the insertion of lithium ions into the coordination polymer structure is highly beneficial, improving drastically its hydrogen adsorption ability, which opens a wide window of opportunities towards the development of new coordination polymers for gas adsorption.

中文翻译：

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由异烟碱肼、1,4-苯二羧酸和 Co2+ 形成的多孔配位聚合物的理论计算：电子特性、锂掺杂和 H2 吸附研究

目前的工作重点是由异烟碱肼 (INH)、1,4-苯二甲酸 (14BDC) 和 Co2+ 形成的多孔配位聚合物的理论研究。这种配位聚合物 [Co{CP}] 是通过状态密度和电荷密度差异来研究的，这可以确定其电子性质、价到导带的跃迁及其合成后容量。我们还评估了将锂插入结构的可能性，并观察到所得结构稳定且能量有利。此外，考虑到气体吸附应用，在 [Co{CP}] 和锂掺杂结构中也进行了 H2 的插入。我们的结果表明，氢在 Co{CP} 中的吸附在能量上是不利的，而在锂掺杂结构中，它显示出非凡的潜力。总体而言，在经过彻底计算后，我们能够在这项工作中表明，将锂离子插入配位聚合物结构中是非常有益的，大大提高了其氢吸附能力，这为开发新的配位聚合物打开了广阔的机会之窗。气体吸附。