Exploring the potential of magnesium clusters as effective adsorbents for gaseous radioactive iodine in nuclear energy applications

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-06-27 DOI:10.1007/s11224-024-02346-w

Na Wang, Jie Zhou, Xiangjun Kuang, Jianqi Qi, Jun Zhou, Shijie Wang, Tingting Song, Peng Sun

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Abstract

The interaction of molecular iodine on Mg_n (n = 2–18) clusters has been investigated using first-principles calculations. Structural, adsorption energy and electronic properties of these systems are reported. After structure optimization, the iodine molecule undergoes dissociative adsorption, where the I–I covalent bond of molecular iodine is broken and the dissociative iodine atoms adsorb on the surfaces of the magnesium clusters. The adsorption energy ranging from − 4.335 to − 5.740 eV indicates the chemisorption of I on Mg_n clusters. In the same way, for n > 4, Mg-I compounds have bond lengths of 2.694 to 2.937 Å forming ionic bonds and the values of charge transfer in Mg_nI₂ reach − 0.829 to − 0.977 e. The projected density of states (PDOS) of Mg₇I₂, which has the highest absolute adsorption energy, and Mg₁₆I₂, which has the highest amount of charge transfer, demonstrate the strong hybridization between the Mg 3s and the I 5p orbitals. Overall, the change in electronic structure suggests that Mg_n clusters might serve as promising adsorbents for the removal of gaseous radioactive iodine.

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探索镁簇作为气态放射性碘的有效吸附剂在核能应用中的潜力

利用第一原理计算研究了分子碘与 Mgn（n = 2-18）团簇的相互作用。报告了这些系统的结构、吸附能和电子特性。经过结构优化后，碘分子发生了离解吸附，碘分子的 I-I 共价键断裂，离解的碘原子吸附在镁团簇表面。吸附能在 - 4.335 至 - 5.740 eV 之间，表明 I 在镁簇上的化学吸附。Mg7I2 的绝对吸附能最高，而 Mg16I2 的电荷转移量最高，它们的投影态密度（PDOS）表明 Mg 3s 和 I 5p 轨道之间存在很强的杂化。总之，电子结构的变化表明，Mgn 团簇有可能成为去除气态放射性碘的吸附剂。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.