Band‐Gap Tuned Dilithium Terephthalate from Environmentally Hazardous Material for Sustainable Lithium Storage Systems with DFT Modelling. Issue 25 (1st July 2022)

• Record Type: Journal Article
• Authors: Kumaresan, Lakshmanan; Kasiviswanathan, Kavibharathy; Kirubakaran, Kiran P.; Priyadarshini, Marimuthu; Mathiyalagan, Kouthaman; Senthil, Chenrayan; Lee, Chang W.; Vediappan, Kumaran
• Is Part Of: ChemistrySelect. Volume 7:Issue 25(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-07-01
• Subjects: Acid hydrolysis -- Energy level diagram -- Dielectric behavior -- Dipole movement -- Li2TP -- PET recycling; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.202200527
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: In the fast‐developing world, people must migrate to hybrid electric vehicles with a high energy density of lithium‐ion batteries to reduce air and sound pollution primarily. Herein, acid hydrolysis is used to depolymerize vest post‐consumer polyethylene terephthalate (PET) bottles, resulting in pure terephthalic acid (TPA). It was used in an acid‐base reaction to produce the dilithium terephthalate (Li2 TP). By using 1 H, 13 CNMR, and FTIR spectroscopy, the obtained TPA and its salt Li2 TP are thoroughly studied. In terms of electrochemical properties, TPA has a restricted reversible capacity of 102 mAh g −1 with dramatic fading and a coulombic efficiency of 98.2 % over the 50th cycle at 1 C. The resulting Li2 TP, displays a three‐fold higher reversible capacity of 295 mAh g −1, with 99.8 % capacity retention and stable cycling at a similar rate over the 50th cycle. Moreover, computationally found that the charged state of Li2 TP has a highly unstable structure due to a high steric hindrance and strong similar charge repulsion between lithium ions and it shows bandgap energy 0.2318 eV with four ionic bonds (1.7748 Å) and two new metallic bonds (3.2114 Å), which is 22 times smaller than TPA. Furthermore, Li2 TP has a lower dielectric constant/loss and higher dipole movement than TPA, with values of 1.32E+04/1.24E+03, and 5.93E+03 respectively, and it improves Li‐ion transportation of Li2 TP in organic electrolytes. Abstract : Due to various environmental concerns, organic electrodes have lately gained favour. To decrease huge greenhouse gas emissions from fossil‐fuel transportation, wasted polyethylene terephthalate (PET) is depolymerized into a green organic electrode for LIBs via acid hydrolysis. Li2 TP might pave way for a new strategy for dramatically lowering toxic discarded PET waste and aiding in bulk synthesis, eventually leading to a waste plastic‐free environment, as well as supplying sustainable organic electrodes for LIBs for real‐world storage applications.