TY - JOUR
T1 - Sodium effects on the electronic and structural properties of porous silicon for energy storage
AU - González, Israel
AU - Pilo, Jorge
AU - Trejo, Alejandro
AU - Miranda, Álvaro
AU - Salazar, Fernando
AU - Nava, Rocío
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2022 John Wiley & Sons Ltd.
PY - 2022/6/10
Y1 - 2022/6/10
N2 - 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.
AB - 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.
KW - DFT
KW - NEB
KW - Na-batteries
KW - porous silicon
UR - http://www.scopus.com/inward/record.url?scp=85124751899&partnerID=8YFLogxK
U2 - 10.1002/er.7754
DO - 10.1002/er.7754
M3 - Artículo
AN - SCOPUS:85124751899
SN - 0363-907X
VL - 46
SP - 8760
EP - 8780
JO - International Journal of Energy Research
JF - International Journal of Energy Research
IS - 7
ER -