Band‐Gap Tuned Dilithium Terephthalate from Environmentally Hazardous Material for Sustainable Lithium Storage Systems with DFT Modelling

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 (Li 2 TP). By using 1 H, 13 CNMR, and FTIR spectroscopy, the obtained TPA and its salt Li 2 TP are thoroughly studied. In terms of electrochemical properties, TPA has a restricted reversible capacity of 102 mAh g À 1 with dramatic fading and a coulombic efficiency of 98.2 % over the 50th cycle at 1 C. The resulting Li 2 TP, displays a three-fold higher reversible capacity of 295 mAh g À 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 Li 2 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, Li 2 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 Li 2 TP in organic electrolytes.

Spherically Structured Ce‐Metal‐Organic Frameworks with Rough Surfaces and Carbon‐Coated Cerium Oxide as Potential Electrodes for Lithium Storage and Supercapacitors

“…The result reveals that the reversible capacity is due to the presence of the TPA molecule in the Ce‐MOF structure. Thermally less stable (460 °C) [26] organic moiety is eliminated during the process in CeO 2 , and thermally stable up to 550 °C, [37] tannic acid is used for the fabrication of C@CeO 2 by calcination. Among these, C@CeO 2 electrodes gave better responses in electrochemistry due to the morphology‘s micro‐size and a thin layer of carbon coating.…”

“…Finally, the precipitate is dried in a vacuum oven overnight at 110 °C and used as an organic linker. Also, the pristine TPA has been fabricated as an organic anode for lithium‐ion batteries in previous work [25,26] . Herein, Ce‐MOF is obtained by mixing an equimolar quantity of TPA (recycled from PET) solution with a saturated 1 mmol cerium chloride solution in DMF solvent.…”

“…Also, the pristine TPA has been fabricated as an organic anode for lithium-ion batteries in previous work. [25,26] Herein, Ce-MOF is obtained by mixing an equimolar quantity of TPA (recycled from PET) solution with a saturated 1 mmol cerium chloride solution in DMF solvent. The resultant mixture is allowed to stir for 30 min and then transferred into a stainless steel-Teflon lined autoclave with a capacity of 100 mL.…”

“…The result reveals that the reversible capacity is due to the presence of the TPA molecule in the Ce-MOF structure. Thermally less stable (460 °C) [26] organic moiety is eliminated during the process in CeO 2 , and…”

Lithium Bis(fluorosulfonyl)imide for Stabilized Interphases on Conjugated Dicarboxylate Electrode

“…Besides, the theoretical specific capacity of LiTPA could reach a high value of 290 mAh g –1 . In the past decade, further improvement of the LiTPA-based electrodes has been performed by several research groups and significant progress has been achieved, − especially in accelerating the electronic transport in the LiTPA-based electrodes. For instance, Li et al observed that the electronic conductivity of LiTPA could be remarkably enhanced by adding graphene and in situ generated conductive metallic particles. , …”