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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
RSC
2020
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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. |
format | Online Article Text |
id | pubmed-9417436 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | RSC |
record_format | MEDLINE/PubMed |
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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