Published in
Royal Society of Chemistry, Nanoscale Advances, 7(2), p. 2745-2751, 2020
DOI: 10.1039/d0na00230e
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First-principles study of Na insertion at TiO2 anatase surfaces: new hints for Na-ion battery design
Journal article published in 2020 by
Arianna Massaro 
,
Ana B. Muñoz-García ,
Pasqualino Maddalena,
Federico Bella ,
Giuseppina Meligrana,
Claudio Gerbaldi ,
Michele Pavone
,
Ana B. Muñoz-García ,
Pasqualino Maddalena,
Federico Bella ,
Giuseppina Meligrana,
Claudio Gerbaldi ,
Michele Pavone
This paper is made freely available by the publisher.
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Abstract
We report ab initio simulations of Na insertion mechanism into TiO2 anatase nanoparticle surfaces. Our results unveil the origin of the observed shape-dependent activities in TiO2-based Na-ion battery anode.