The Adsorption and Sensing Characteristics of Metal‐Calix[4]Arenes Toward Hydrogen Molecule: Density Functional Theory, Perturbation Theory and Molecular Dynamics Approaches

Abstract Calixarenes, which can be functionalized in a wide range of derivatives, are one of the chemicals that should be considered for safe energy storage. This research focused on utilization Density Functional Theory (DFT) method to investigate the hydrogen sensing and adsorption characteristics of two distinct calix[4]arene compounds and their corresponding metal complexes. In the study, electronic sensor properties were investigated by using different approaches. In addition, the dynamic stability was determined by Molecular dynamics (MD) calculations. Perturbation theory analysis has revealed the importance of the relationship between Fe and S atoms. The adsorption energy on the C1 structure with the best adsorption ability was calculated as −10.3 kJ/mol. According to RDG analysis, weak van der Waals interactions play a role in adsorption. The C2‐Fe complex with a substantial decrease in the HOMO–LUMO gap has been identified and explained as an applicant material for electronic sensor against hydrogen molecule. Moreover, it was also determined that the C2‐Fe complex has work function type gas sensor property against hydrogen molecule. According to the results, metal‐calixarene complexes can play an important role in hydrogen safety in the future.