Investigation on graphdiyne electrode material for intercalation batteries, namely Ca-ion batteries: Computational study

Ca-ion batteries (CIBs) have become widely acknowledged in the field of energy storage research because of their exceptional qualities. Theoretical analysis of the effectiveness of unadulterated graphdiyne analogue (GDY) is being explored for its potential use as an anode substance in CIBs. In this situation, density functional theory (DFT) computations have been utilized to examine the electrochemical characteristics of Ca@GDY and Ca2+@GDY complexes. The adsorption energy (Ead) of the Ca ion in the Ca2+@GDY complex is recorded at -4.97 eV. The GDY anode attained a specific capacity of 749 mAhg- 1. Through Climbing Image-Nudged Elastic Band (CI-NEB) calculations, it is illustrated that adatoms can easily migrate through the anode with a low energy barrier of 74 meV, accompanied by a diffusion coefficient (D) of 9.23 x 10-10 cm2/s. An operating voltage as low as 0.53 V is achieved, supporting safe usage and excellent cycling performance. Therefore, the theoretical exploration reveals promising results for the potential utilization of GDY as an advanced anode in future CIB technologies.