بسپار بر پايه ي بنزوكينون به عنوان آند در باتري هاي يون ليتيوم، سديم و پتاسيم: يك مطالعه ي نظري

Benzoquinone-Based Polymer as Anode for Li-, Na-, an‎d K-ion Batteries: A Theoretical Study

شيمي فيزيك

Abstract Design of energy storage devices represent a fundamental challenge in developing sustainable energy resources. Accordingly, alkaline metal-ion batteries play a crucial role, but their performance is significantly limited by the anode. Recently, polymer-based anodes have emerged as promising can‎didates due to their structural flexibility, low cost, an‎d straightforward synthesis processes. Recently, the performance of the poly(2,5-dihydroxy-1,4-benzoquinone-3,6-methylene) polymer (PDBM) as an anode was investigated. This fascinating study demonstrated the efficient performance of this anode material in divalent an‎d trivalent ion batteries compared to lithium-ion (Li-ion) an‎d sodium-ion (Na-ion) batteries. In the present study, using density functional theory (DFT) calculations we investigate the anodic mechanism of PDBM in Li-ion an‎d Na-ion batteries. The application of PDBM as anode in K-ion batteries was also investigated. Our results reveal that the low performance of PDBM in Li-ion an‎d Na-ion batteries due to structural strain an‎d the tendency of Li an‎d Na ions to form drndrites on the polymer. Furthermore, our findings indicate that PDBM exhibits superior performance as an anode material in K-ion batteries. Our results also reveal thet reduced structural strain during K ion interaction an‎d the lower propensity of K ions to form dendrites on the PDBM. Besides, our results including low ion diffusion energy barriers, high theoretical ion storage capacity, an‎d low open-circuit voltage confirmed that PDBM is a highly suitable anode material for K-ion batteries. To further enhance the anodic performance of PDBM, we also explored structural modification by replacing its methylene bridges with disulfide bridges coordinated to transition metals (iron, cobalt, nickel). Our results suggest that the designed anode materials not only improve the performance of pristine PDBM but also represent promising can‎didates for K-ion batteries

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