Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration

2015 ◽  
Vol 11 (7) ◽  
pp. 2958-2967 ◽  
Author(s):  
Marielle Soniat ◽  
David M. Rogers ◽  
Susan B. Rempe
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Sodium Ion ◽  
Ion Hydration ◽  
Functional Theory

Renormalized site density functional theory for models of ion hydration

2021 ◽  
Vol 155 (6) ◽  
pp. 064501
Author(s):  
Gennady N. Chuev ◽  
Marina V. Fedotova ◽  
Marat Valiev
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ion Hydration ◽  
Functional Theory ◽  
Site Density

scholarly journals MC2 (M = Y, Zr, Nb, and Mo) Monolayers Containing C2 Dimers: Prediction of Anode Materials for High-performance Sodium Ion Batteries

2021 ◽  
Author(s):  
Zhanzhe Xu ◽  
Xiaodong Lv ◽  
Wenyue Gu ◽  
Fengyu Li
Keyword(s):  
Density Functional Theory ◽  
Energy Storage ◽  
Anode Materials ◽  
High Performance ◽  
Density Functional ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Energy Storage Devices ◽  
Functional Theory ◽  
Storage Devices

Seeking novel anode materials with high performance for sodium ion batteries (SIBs) is an attractive theme in developing energy storage devices. In this work, by means of density functional theory...

scholarly journals Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study

2019 ◽  
Vol 17 (1) ◽  
pp. 260-269 ◽  
Author(s):  
Tahoon M.A. ◽  
Gomaa E.A. ◽  
Suleiman M.H.A.
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydration Number ◽  
Sodium Ion ◽  
Water Molecules ◽  
Functional Theory ◽  
Water Binding ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Study

AbstractSodium ion micro-solvated clusters, [Na(H2O) n]+, n = 1–7, were completed by (DFT) density functional theory at B3LYP/6-311+G(d,p) level in the gaseous phase. At the ambient situation, the four, five and six micro-solvated configurations can convert from each other. The investigation of the sequential water binding energy on Na+ obviously indicates that the influence of Na+ on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na+ is 5 and the hydration space (rNa-O) is 2.43 Å. The current study displays that all our simulations have an brilliant harmony with the diffraction result from X-ray scattering study. The vibration frequency of H2O solvent was also determined. This work is important for additional identification of the Na+(H2O)n clusters in aqueous medium.

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