Hydrogen adsorption and sensing properties of p-tert-butylcalix[4]arene and its transition metal complexes: A DFT study
Küçük Resim Yok
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Hydrogen adsorption, Calix[4]arene, DFT, Metal complex, Sensor
Kaynak
International Journal of Hydrogen Energy
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
48
Sayı
60
