DFT-assisted investigation of a 2D Zn(ii)-based coordination polymer, and its composite for supercapacitor and sensor uses

Abstract

Herein, a new 2D Zn(II)-based coordination polymer (CP), {[Zn(5-AIA)·H₂O]}_n, and its composite with ZnO, named as CP@ZnO, were fabricated via solvothermal, precipitate, and in situ methods, respectively. The CP crystal structure was authenticated by single-crystal X-ray diffraction (SCXRD). Additionally, more characteristics of CP and CP@ZnO were analyzed using PXRD, SEM, TGA, BET, and FTIR analysis. Topological evaluation of the crystal structure revealed a point symbol for net: {6^3}, with 3-c net, and hcb topology. The fluorescence study of solvents utilizing CP yielded encouraging results of 94.35% for acetonitrile. The electrochemical analyses of CP and CP@ZnO were conducted in 1 M KCl utilizing cyclic voltammetry (CV), galvanic charge–discharge (GCD), and electrochemical impedance spectroscopy (EIS). The electrochemical study revealed promising results with sp. cap. of 277.77 F g⁻¹ and 572.77 F g⁻¹ for CP and CP@ZnO, respectively, at a current density of 2.0 A g⁻¹. DFT calculations also revealed that CP@ZnO is more favorable for electrochemical charge storage compared to other materials.