Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Materials based on group IVA elements for alloying-type sodium storage
X Zhu, M Sun, J Ni, L Li - Science China Chemistry, 2018 - Springer
There are five elements in group IVA of the periodic table, ie, carbon (C), silicon (Si),
germanium (Ge), tin (Sn) and lead (Pb), of which Si, Ge, and Sn can be used as alloying …
germanium (Ge), tin (Sn) and lead (Pb), of which Si, Ge, and Sn can be used as alloying …
Adsorption and diffusion of lithium and sodium on the silicon nanowire with substrate for energy storage application: A first principles study
Y Yu, S Hu, J Huang - Materials Chemistry and Physics, 2020 - Elsevier
The adsorption and diffusion properties of Li/Na on the Si nanowire (NW) with substrate are
analyzed by the density functional theory (DFT) calculations. The Li/Na prefers to adsorb on …
analyzed by the density functional theory (DFT) calculations. The Li/Na prefers to adsorb on …
Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene
We employ first‐principles DFT calculations to explore the potential use of BeN dual doped
graphene (DDG) as an anode material for alkali‐based batteries. The introduction of BeN in …
graphene (DDG) as an anode material for alkali‐based batteries. The introduction of BeN in …
Mechanical and electronic properties of a novel cubic silicon allotrope with direct band gap: First-principles calculation
R Yang, H Liu, Q Fan - Chemical Physics, 2025 - Elsevier
In the present manuscript, a cubic cage-like silicon allotrope, designated as Si 96 single
bondI and belonging to the Fd-3 m space group, is put forward. Employing first-principles …
bondI and belonging to the Fd-3 m space group, is put forward. Employing first-principles …
Single-crystal synthesis and properties of the open-framework allotrope Si24
Si 24 is a new, open-framework silicon allotrope that is metastable at ambient conditions.
Unlike diamond cubic silicon, which is an indirect-gap semiconductor, Si 24 has a …
Unlike diamond cubic silicon, which is an indirect-gap semiconductor, Si 24 has a …
Sodium effects on the electronic and structural properties of porous silicon for energy storage
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 …
theoretical studies describing the Na storage mechanism within this material. In this work …
Computational studies for understanding and developing silicon anodes
FA Soto, DE Galvez-Aranda, JM Seminario… - 2021 - IET
Energy storage technology is key for a rapid transition into a global automotive market
dominated by electric vehicles (EVs). Therefore, it is necessary to develop revolutionary next …
dominated by electric vehicles (EVs). Therefore, it is necessary to develop revolutionary next …