A5043197606- Advanced Battery Materials and Technologies
- Advancements in Battery Materials
- Advanced battery technologies research
- Advanced Battery Technologies Research
- Conducting polymers and applications
- Fuel Cells and Related Materials
- NMR spectroscopy and applications
- Semiconductor materials and interfaces
- Electrochemical Analysis and Applications
- Inorganic Chemistry and Materials
- Ionic liquids properties and applications
- Solid-state spectroscopy and crystallography
Sapienza University of Rome
2020-2025
Friedrich Schiller University Jena
2024
Helmholtz-Institute Ulm
2024
Karlsruhe Institute of Technology
2024
Institute for Complex Systems
2024
In this paper, we present a molecular dynamics study of the structural and dynamical properties γ-valerolactone (GVL) both as standalone solvent in electrolyte formulations for electrochemistry applications. This involves developing new parameterization polarizable forcefield applying it to simulate pure GVL selected salt solutions. The was validated with experimental bulk data quantum mechanical calculations, excellent agreement obtained cases. Specifically, two 1M solutions lithium...
Abstract Herein, the design of novel and safe electrolyte formulations for high‐voltage Ni‐rich cathodes is reported. The solvent mixture comprising 1,1,2,2‐tetraethoxyethane propylene carbonate not only displays good transport properties, but also greatly enhances overall safety cell thanks to its low flammability. influence conducting salts, that is, lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) bis(fluorosulfonyl)imide (LiFSI), additives bis(oxalato)borate (LiBOB)...
Abstract We explore the disproportionation reaction of superoxide anions in presence H + and Li cations with high quality multiconfigurational ab‐initio methods. This is paramount importance Li−O 2 battery chemistry as it represents source a major degrading impurity, singlet molecular oxygen. For first time, thermodynamic kinetic data are drawn from an accurate theoretical model where electronic structure reactant products treated at necessary level theory. Overall, catalyzed O − +O follows...
Abstract In this work we have derived the parameters of an AMOEBA‐like polarizable forcefield for electrolytes based on tetramethoxy and tetraethoxy‐glyoxal acetals, propylene carbonate. The resulting has been validated using both ab‐initio data experimental properties fluids. Using molecular dynamics simulations, investigated structural features solvation neat liquids corresponding 1 M LiTFSI at level. We present a detailed analysis Li ion shells, their structure highlight different...
Abstract The superoxide disproportionation reaction is a key step in the chemistry of aprotic metal oxygen batteries that controls peroxide formation upon discharge and opens way for singlet release. Here we clarify energy landscape media catalyzed by group 1A cations. Our analysis based on ab initio multireference computational methods unveils competition between expected reactive path leading to an unexpected channel involves reduction alkaline ion. Both channels lead release triplet O 2 ....
Abstract Electrochemical energy storage systems based on sulfur and lithium can theoretically deliver high with the further benefit of low cost. However, working mechanism this device involves dissolution to high‐molecular weight polysulfides (LiPs general formula Li 2 S n , n≥4) in electrolyte during discharge process. Therefore, resulting migration partially dissociated LiPs by diffusion or under effect electric field anode, activates an internal shuttle mechanism, reduces active material...
We present a computational study of the structure and transport properties electrolytes based on Li[(CF3SO2)2N] solutions in mixtures sulfoxides sulfones solvents. The simulations liquid phases have been carried out using molecular dynamics with suitably parametrized model intermolecular potential polarizable expression electrostatic interactions. Pulse field gradient NMR measurements used to validate support findings. Our show that are characterized by extensive aggregation phenomena salt...
Lithium–oxygen aprotic batteries (aLOBs) are highly promising next-generation secondary due to their high theoretical energy density. However, the practical implementation of these is hindered by parasitic reactions that negatively impact reversibility and cycle life. One challenges lies in oxidation Li2O2, which requires large overpotentials if not catalyzed. To address this issue, redox mediators (RMs) have been proposed reduce oxygen evolution reaction (OER) overpotentials. In study, we...
We present a computational study on the redox reactions of small clusters Li superoxide and peroxide in presence halogen/halide mediators. The is based DFT calculations with double hybrid functional an implicit solvent model. It shows that iodine less effective than bromine oxidation Li2O2 to oxygen. On basis our thermodynamic data, solvents low dielectric constant, does not spontaneously promote either or release singlet oxygen, while could trigger both events. When large constant used,...
The Cover Feature illustrates the electronic energies along Li+-coordinated disproportionation of superoxide anions, a parasitic reaction that leads to formation detrimental, highly reactive singlet oxygen molecules which limits rechargeability and efficiency lithium–O2 (air) batteries. More information can be found in Article by E. Bodo co-workers.
This work illustrates a physico‐chemical study of the structural, dynamic, and transport properties electrolytes made LiTFSI solutions in sulphoxide sulphone solvent mixtures. Experimental measurements, by Raman NMR spectroscopies, as well electrochemical impedance spectroscopy, reveal formation variety ionic aggregates depending on composition that significantly affect ion mobility conductivity electrolyte. Mixtures containing tetrahydrothiophene‐1‐oxide exhibit larger due to rapid exchange...
We use a multiconfigurational and correlated ab initio method to investigate the fundamental electronic properties of peroxide MO2- (M = Li Na) trimer provide new insights into rather complex chemistry aprotic metal-O2 batteries. These electrochemical systems are largely based on superoxide alkali metals. The two compounds differ by stoichiometry: is characterized M+O2- formula, while [M+]2O22-. show here that both states necessarily coexist in they correspond their different states....
Multivalent aprotic metal-oxygen batteries are a novel concept in the applied electrochemistry field. These systems variants of so-called Li-air and up to present their research infancy. The superoxide disproportionation reaction is crucial step for operation any redox system using solvents: best scenario, leads peroxide formation while worse one it releases singlet molecular oxygen. In this work we address fundamental thermodynamics such alkali (Li, Na K) alkaline earth (Be, Mg Ca) metal-O2...