Hydrogen sensing and storage on the metal-complexes of calix[4]arene derivative: A combinatorial study on density functional theory, perturbation theory and molecular dynamics

Abstract

Hydrogen is a type of fuel that has a high calorific value and does not pollute the environment. For this reason, interest in hydrogen is increasing today. However, the most important problem in the studies on hydrogen energy is the safe storage of hydrogen. Storing hydrogen as gas or liquid has very serious disadvantages. For this reason, storage of hydrogen by adsorption on a substance is seen as an important alternative research area. In recent years, there has been considerable interest in metallo-organic complexes in hydrogen adsorption and sensing studies. Research on metal complexes of macrocyclic organic compounds is increasing. In this study, a calix[4]arene derivative that can form complexes with metal atoms in different configurations and Cu, Fe, Ni, and Zn metals were used for complex formation. All theoretical calculations were carried out by DFT method. The wB97XD hybrid-method and 6-31G(d,p)/LANL2DZ basis sets were used in DFT calculations. The structure with the lowest adsorption energy values was determined as the C4-Curing complex structure and hydrogen storage studies were carried out. Gravimetric storage capacity was calculated as 4.7 %. Cu-benzene association in the interaction of C4-Cu complex against hydrogen molecule was elucidated by perturbation analysis. Moreover, a significant change in the HOMO-LUMO cavity occurred when the C-Cu complex interacted with the H2 molecule, showing electronic sensor properties. In the future, it is of great importance to form more calixarene derivatives and complexes with metal atoms and to reveal their hydrogen sensing and adsorption properties.