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First-principles study of Na insertion at TiO(2) anatase surfaces: new hints for Na-ion battery design

Na-ion batteries (NIBs) are attracting widespread interest as a potentially more convenient alternative to current state-of-the-art Li-ion batteries (LIBs), chiefly for large-scale energy storage from renewables. Developing novel active materials is essential for the deployment of NIBs, especially i...

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Autores principales: Massaro, Arianna, Muñoz-García, Ana B., Maddalena, Pasqualino, Bella, Federico, Meligrana, Giuseppina, Gerbaldi, Claudio, Pavone, Michele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9417436/
https://www.ncbi.nlm.nih.gov/pubmed/36132399
http://dx.doi.org/10.1039/d0na00230e
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author Massaro, Arianna
Muñoz-García, Ana B.
Maddalena, Pasqualino
Bella, Federico
Meligrana, Giuseppina
Gerbaldi, Claudio
Pavone, Michele
author_facet Massaro, Arianna
Muñoz-García, Ana B.
Maddalena, Pasqualino
Bella, Federico
Meligrana, Giuseppina
Gerbaldi, Claudio
Pavone, Michele
author_sort Massaro, Arianna
collection PubMed
description Na-ion batteries (NIBs) are attracting widespread interest as a potentially more convenient alternative to current state-of-the-art Li-ion batteries (LIBs), chiefly for large-scale energy storage from renewables. Developing novel active materials is essential for the deployment of NIBs, especially in terms of negative electrodes that can accommodate the larger sodium ions. We focus on TiO(2) anatase, which has been proposed as a promising anode material for the overall balance of performance, stability and cost. As the exposed crystal facets in different morphologies of nanostructured anatase can affect the electrochemical performances, here we report a theoretical investigation of Na(+) adsorption and migration through (101), (100) and (001) surface terminations, thus explaining the different activities toward sodiation reported in the literature. Energy barriers computed by means of the CI-NEB method at the DFT+U level of theory show that the (001) surface is the most effective termination for Na(+) insertion. We also provide a detailed analysis to elucidate that the energy barriers are due to structural modifications of the lattice upon sodiation. From these results we derive new design directions for the development of cheap and effective oxide-based nanostructured electrode materials for advanced NIBs.
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spelling pubmed-94174362022-09-20 First-principles study of Na insertion at TiO(2) anatase surfaces: new hints for Na-ion battery design Massaro, Arianna Muñoz-García, Ana B. Maddalena, Pasqualino Bella, Federico Meligrana, Giuseppina Gerbaldi, Claudio Pavone, Michele Nanoscale Adv Chemistry Na-ion batteries (NIBs) are attracting widespread interest as a potentially more convenient alternative to current state-of-the-art Li-ion batteries (LIBs), chiefly for large-scale energy storage from renewables. Developing novel active materials is essential for the deployment of NIBs, especially in terms of negative electrodes that can accommodate the larger sodium ions. We focus on TiO(2) anatase, which has been proposed as a promising anode material for the overall balance of performance, stability and cost. As the exposed crystal facets in different morphologies of nanostructured anatase can affect the electrochemical performances, here we report a theoretical investigation of Na(+) adsorption and migration through (101), (100) and (001) surface terminations, thus explaining the different activities toward sodiation reported in the literature. Energy barriers computed by means of the CI-NEB method at the DFT+U level of theory show that the (001) surface is the most effective termination for Na(+) insertion. We also provide a detailed analysis to elucidate that the energy barriers are due to structural modifications of the lattice upon sodiation. From these results we derive new design directions for the development of cheap and effective oxide-based nanostructured electrode materials for advanced NIBs. RSC 2020-06-11 /pmc/articles/PMC9417436/ /pubmed/36132399 http://dx.doi.org/10.1039/d0na00230e Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Massaro, Arianna
Muñoz-García, Ana B.
Maddalena, Pasqualino
Bella, Federico
Meligrana, Giuseppina
Gerbaldi, Claudio
Pavone, Michele
First-principles study of Na insertion at TiO(2) anatase surfaces: new hints for Na-ion battery design
title First-principles study of Na insertion at TiO(2) anatase surfaces: new hints for Na-ion battery design
title_full First-principles study of Na insertion at TiO(2) anatase surfaces: new hints for Na-ion battery design
title_fullStr First-principles study of Na insertion at TiO(2) anatase surfaces: new hints for Na-ion battery design
title_full_unstemmed First-principles study of Na insertion at TiO(2) anatase surfaces: new hints for Na-ion battery design
title_short First-principles study of Na insertion at TiO(2) anatase surfaces: new hints for Na-ion battery design
title_sort first-principles study of na insertion at tio(2) anatase surfaces: new hints for na-ion battery design
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9417436/
https://www.ncbi.nlm.nih.gov/pubmed/36132399
http://dx.doi.org/10.1039/d0na00230e
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