Details

Autor(en) / Beteiligte

• Khan, M. S
• Karatrantos, A. V
• Ohba, T
• Cai, Q

Titel

The effect of different organic solvents and anion salts on sodium ion storage in cylindrical carbon nanopores

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2019-10, Vol.21 (41), p.22722-22731

Ort / Verlag

England: Royal Society of Chemistry

Erscheinungsjahr

2019

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• In this article fully atomistic Molecular Dynamics simulations were employed to study the behaviour of electrolyte salts (NaPF 6 , NaBF 4 , and NaTFSI) and different organic solvents (PC, EC, and EMC) in cylindrical carbon nanotubes, in order to reveal the storage mechanism. Organic solutions at 1 M concentrations were considered in bulk reservoir solutions, at the operational condition of sodium ion batteries. The effects of the solvents, nanotube diameter, and different anions (PF 6 − , BF 4 − , and TFSI − ) are quantified by calculating the number of ions inside the nanotubes, solvation number and radial distribution functions. The solvent, anion and cylindrical nanoconfinement can influence the organic electrolyte solution structure. In this article fully atomistic Molecular Dynamics simulations were employed to study the behaviour of electrolyte salts and different organic solvents in cylindrical carbon nanotubes, in order to reveal the storage mechanism.