New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations-Reference-Cited by-同舟云学术

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New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations

Published:2023-07-11 Issue:15 Volume:19 Page:5210-5220
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fasulo Francesca¹,Massaro Arianna²^ORCID,Muñoz-García Ana B.¹³^ORCID,Pavone Michele²³^ORCID

Affiliation:

1. Department of Physics “E. Pancini”, University of Naples Federico II, I-80126 Napoli, Italy

2. Department of Chemical Sciences, University of Naples Federico II, I-80126 Napoli, Italy

3. National Reference Center for Electrochemical Energy Storage (GISEL)-INSTM, 50121 Florence, Italy

Funder

Ministero della transizione ecologica

HORIZON EUROPE Climate, Energy and Mobility

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00393

Reference61 articles.

1. Building better batteries

2. Lithium-ion batteries – Current state of the art and anticipated developments

3. Towards greener and more sustainable batteries for electrical energy storage

4. The 2021 battery technology roadmap

5. A solid future for battery development

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1. Exploring the impact of S-doped Fe-N-C materials on the ORR mechanism within a constant potential solvation model;Molecular Catalysis;2024-04

2. Unveiling the Role of Surface Ir-Oxo Species in O₂ Evolution at IrO₂ Electrocatalysts via Embedded Cluster Multireference Calculations;The Journal of Physical Chemistry C;2024-03-14

3. Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation;Journal of Chemical Theory and Computation;2024-02-14

4. A Computational Study on Halogen/Halide Redox Mediators and Their Role in ¹O₂ Release in Aprotic Li–O₂ Batteries;The Journal of Physical Chemistry A;2023-10-27

5. Computational materials discovery and development for Li and non-Li advanced battery chemistries;Journal of Electrochemical Science and Engineering;2023-10-23

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