A tool for deciphering the redox potential ranking of organic compounds: a case study of biomass-extracted quinones for sustainable energy

Abstract

Carbonyl compounds have emerged as promising organic electrodes for sustainable energy storage. Accelerating the process of performant materials discovery relies on the possibility of developing methodologies to enable the scan...

Carbonyl-Based Redox-Active Compounds as Organic Electrodes for Batteries: Escape from Middle–High Redox Potentials and Further Improvement?

“…As another general trend, it can be noticed that for both one- and two-electron processes, the (Na)-based redox potentials are systematically lower in values than for the (Li)-based counterparts. This latter observation is consistent with the usual shift of reduction potential obtained for monovalent alkaline ion change from Li to Na. , As a whole, by considering both A and B derivatives, the switching from Li- to Na-reduction processes (both SR and DR) results in a decrease of redox potential of −0.1–0.3 V. The redox potentials of A derivatives lie within the range 0.5–1.2 V vs Li + /Li, as a whole, with all compounds (A1, A3, A5, and A5_ext) systematically exhibiting lower values than in A0. Therefore, the fusing of moieties with the A0 core backbone leads to even more interesting compounds for negative electrodes.…”

“…By following the same procedure already described in anterior works, − the redox potential was calculated through the Nernst equation: E = − ( Δ G ) n F where E is the voltage, Δ G is the reaction free energy, n is the number of electrons transferred in the reduction process, and F is the Faraday’s constant. All these quantities were estimated before getting the final redox potential relative to the Li + /Li reference electrode.…”

“…All these quantities were estimated before getting the final redox potential relative to the Li + /Li reference electrode. Similarly to our previous investigation, we considered in this work two distinct situationswhich can potentially be observed in experiments for the reduction process of any PPD compoundinvolving either a single reduction (SR) or a double reduction (DR). In the former case, a complex is formed involving a singly reduced molecule (thus corresponding to a monoanion), interacting with one monovalent counter-ion (intermediate state).…”

“…Finally, an insight was searched with respect to the central unit backbone (completely devoid of any adjacent rings), A0 and B0, in view of distinguishing the effects coming either from this entity or from the fused neighboring aromatic rings. The reduction of the whole set of the abovementioned molecular entities has been envisaged by involving either lithium and sodium electrochemistry according to the recently proposed modeling approach, which was presented initially in the context of biomass-extractable ortho- quinones . For all molecular species and complex entities resulting from Na or Li electrochemistry, the tailoring aspects were furthermore analyzed with respect to two additional crucial properties, i.e.…”

Redox Hyperactive MOF for Li+, Na+ and Mg2+ Storage

“…Moreover, MOF-S21 is definitely more environmentally friendly, as the contents of Ni is 9.7 wt%, while, in the conventional layered oxides, the transition metals (Ni, Co) constitute more than 50 wt%. Moreover, as reported recently [ 72 ], quinones could be extracted from biomass, which would make the production of quinone-based MOFs a green chemistry project. The predicted excellent electrochemical properties of MOF-S21 regarding Li + , Na + and Mg 2 + deserve to be tested experimentally.…”