Hydrogen adsorption and sensing properties of p-tert-butylcalix[4]arene and its transition metal complexes: A DFT study

被引：9
作者：
Yuksel, Numan [1 ]
Fellah, M. Ferdi [1 ]
机构：
[1] Bursa Tech Univ, Dept Chem Engn, Mimar Sinan Campus, TR-16310 Bursa, Turkiye
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2023年 / 48卷 / 60期
关键词：
Hydrogen adsorption; Calix[4]arene; DFT; Metal complex; Sensor; NANOTUBES; DIFFUSION; STORAGE;
D O I：
10.1016/j.ijhydene.2022.12.012
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The safety storage of hydrogen molecule is an important issue for researchers. Today, hydrogen adsorption and detection is one of these issues. In this study, the interactions of calix[4]arene macrocycle and its metal complexes with hydrogen molecule were investi-gated by Density Functional Theory (DFT) method. WB97XD hybrid method was used in DFT calculations. The most stable complexes of calix[4]arenes with metal atoms were determined. All interactions were determined to be weak van der Waals interactions. It has been revealed that metal atoms in the complexes have positive effect on adsorption and the best adsorbent is the Fe-calix[4]arene complex. It has been determined that pristine calix[4]arene compound can be used as an electronic sensor against hydrogen molecule at room temperature.& COPY; 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：23348 / 23361
页数：14
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