Sodium effects on the electronic and structural properties of porous silicon for energy storage

Israel González, Jorge Pilo, Alejandro Trejo, Álvaro Miranda, Fernando Salazar, Rocío Nava, Miguel Cruz-Irisson

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Porous silicon is a promising anode material in Na-ion batteries, however, there are still no theoretical studies describing the Na storage mechanism within this material. In this work, we present a density functional theory study on the effects of interstitial and substitutional Na atoms on the electronic and structural properties of hydrogen-passivated porous silicon (pSiH). The results show that the substitutional Na reduces the band gap, while the interstitial Na induces metallic properties on the pSiH. The diffusion analysis by the nudged elastic band scheme, reveals that the interstitial Na atoms migrate from the silicon lattice to the pore surface, while the pSiH energy barrier decreases by 20.42% relative to the bulk silicon energy barrier value. Finally, the hydrogenated surface proves to be beneficial for both Na adsorption and diffusion. These results could be important for understanding the storage and diffusion mechanism of Na on pSiH.

Original languageEnglish
Pages (from-to)8760-8780
Number of pages21
JournalInternational Journal of Energy Research
Volume46
Issue number7
DOIs
StatePublished - 10 Jun 2022

Keywords

  • DFT
  • NEB
  • Na-batteries
  • porous silicon

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