Investigation of a cobalt(II)-2,5-dihydroxy-1,4-benzoquinone-based metastable metal-organic framework enabled through coordinated water as a cathode material for lithium-ion batteries
Bibliographic record
Abstract
2,5-Dihydroxy-1,4-benzoquinone (DHBQ) represents a promising quinone-based organic cathode material for lithium-ion batteries (LIBs), offering high theoretical energy density. However, its high solubility in common electrolytes poses a challenge to cycling stability. While incorporating transition metals to form coordination polymers (CPs) and metal organic frameworks (MOFs) of DHBQ can address the solubility issue, it leads to reduced specific capacity. Additionally, most DHBQ-based CPs or MOFs contain coordinated water, further reducing specific capacity, while the removal of these water molecules can adversely affect battery stability for reasons not yet fully understood. This study aims to enhance the specific capacity of an unexplored DHBQ-based CP, Co-DHBQ·2H 2 O, by maximizing its reversible redox reactions and elucidating the role of coordinated water. XRD analysis reveals that coordinated water molecules form robust hydrogen bonds with the polymer backbone, fostering a metastable layered MOF structure. These water molecules stabilize the chemical and crystal structure of Co-DHBQ·2H 2 O, enhancing both capacity and stability compared to the anhydrous counterpart. Cycling the Co-DHBQ·2H 2 O-based electrode within the 0.7−3.0 V window achieves a reversible 4-electron transfer process for both DHBQ and Co redox reactions. In the lower discharge region, lithiation of the benzene ring in DHBQ (or intercalation) is facilitated by the layered structure of Co-DHBQ·2H 2 O, significantly boosting discharge capacities (up to 783 mAh g⁻ 1 for the first cycle). Once the benzene ring lithiation subsides, the cathode exhibits exceptional long-term stability, retaining a capacity of 199 mAh g⁻ 1 after 750 cycles, with 84 % retention between the 100th and 750th cycles. • Coordinated water enables metastable Co-DHBQ·2H 2 O MOF. • Co-DHBQ·2H 2 O enables dual ligand-metal electron transfer. • Layered structure of Co-DHBQ·2H 2 O aids lithium intercalation. • Enhanced stability of morphology ensures long-term cycling.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".