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- W4313443008 abstract "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 investigated 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." @default.
- W4313443008 created "2023-01-06" @default.
- W4313443008 creator A5064064527 @default.
- W4313443008 creator A5075431564 @default.
- W4313443008 date "2023-07-01" @default.
- W4313443008 modified "2023-10-05" @default.
- W4313443008 title "Hydrogen adsorption and sensing properties of p-tert-butylcalix[4]arene and its transition metal complexes: A DFT study" @default.
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- W4313443008 doi "https://doi.org/10.1016/j.ijhydene.2022.12.012" @default.
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