在五角大楼-十二大 X20-子中选择性包含贵重气体
Christopher Weinert1, Dušan Ćoćić2, Ralph Puchta1,3,4,5
1Fakultät Angewandte Mathematik, Physik und Allgemeinwissenschaften, Technische Hochschule Nuremberg Georg Simon Ohm, Keßlerplatz 12, 90489 Nuremberg, Germany.
Molecules (Basel, Switzerland)
|August 12, 2023
概括
这项研究计算了十二面体内的贵重气体结合能,发现Sn20H20最适合中等气体 (Ar, Kr),而Pb20H20最适合较大的气体 (Xe, Rn). Bi20还可以选择性地捕获Ar和Kr.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 无机化学 无机化学 无机化学
背景情况:
- 高贵气体封装对于气体的分离和储存至关重要.
- 十二面体为宿主-客人化学提供了一个严格的框架.
- 了解宿主与客人的互动,可以为选择性材料的设计提供信息.
研究的目的:
- 为了研究各种十二面体的贵重气体选择性.
- 为了确定C,Si,Ge,Sn,Pb,N,P,As,Sb和Bi基中的贵重气体的结合能.
- 为了将结构刚性与封装效率相关联.
主要方法:
- 密度函数理论 (DFT) 的计算是使用 ωB97XD 函数的.
- 使用def2-tzvp和def2-svp基础集进行优化和能源计算.
- 包括零点振动能量 (ZPE) 校正.
主要成果:
- Sn20H20对中型贵重气体 (Ar,Kr) 具有最佳的结合.
- Pb20H20对较大的贵气 (Xe,Rn) 产生了最高的亲和力.
- Bi20子选择性地封装了Ar和Kr,释放了显著的能量 (分别为-5.24和-6.13kcal/mol).
结论:
- 十二方体体表现出基于体组成和客人尺寸的贵重气体可调节的选择性.
- 十二方体结构的固有刚性有助于高封装能量.
- 这些发现为设计用于高贵气体分离和储存的新材料提供了洞察力.
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