Effect of pore structures on desolvation of carbon materials as the electrode materials of supercapacitors: A first-principles study

2022 ◽  
Vol 202 ◽  
pp. 110983
Author(s):  
Xu Zhang ◽  
Shaobin Yang ◽  
Shuwei Tang ◽  
Sinan Li ◽  
Dongyang Hao ◽  
...  
Keyword(s):  
First Principles ◽  
Electrode Materials ◽  
Carbon Materials ◽  
First Principles Study ◽  
Pore Structures

First principles study of SiC as the anode in sodium ion batteries

2020 ◽  
Vol 44 (21) ◽  
pp. 8910-8921
Author(s):  
Abdul Majid ◽  
Khuzaima Hussain ◽  
Salah Ud-Din Khan ◽  
Shahab Ud-Din Khan
Keyword(s):  
Energy Storage ◽  
First Principles ◽  
Electrode Materials ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Energy Storage Devices ◽  
Storage Devices ◽  
Limited Knowledge ◽  
First Principles Study

The application of sodium ion batteries (NIB) for use as rechargeable energy storage devices is yet under research due to limited knowledge on electrode materials.

scholarly journals A first principles study of spinel ZnFe2O4 for electrode materials in lithium-ion batteries

2017 ◽  
Vol 19 (38) ◽  
pp. 26322-26329 ◽  
Author(s):  
Haoyue Guo ◽  
Yiman Zhang ◽  
Amy C. Marschilok ◽  
Kenneth J. Takeuchi ◽  
Esther S. Takeuchi ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Lithium Ion Battery ◽  
First Principles ◽  
High Performance ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Battery Materials ◽  
First Principles Study

The interplay among Li, O2−, Fe3+ and Zn2+ enables the high performance of ZnFe2O4 as Lithium ion battery materials.

Synthesis of layered–layered 0.5Li2MnO3·0.5LiCoO2 nanocomposite electrode materials by the mechanochemical process and first principles study

2012 ◽  
Vol 22 (48) ◽  
pp. 25418 ◽  
Author(s):  
Soo Kim ◽  
Chunjoong Kim ◽  
Young-In Jhon ◽  
Jae-Kyo Noh ◽  
Sesha Hari Vemuri ◽  
...  
Keyword(s):  
First Principles ◽  
Electrode Materials ◽  
Mechanochemical Process ◽  
First Principles Study

First-principles study of high performance lithium/sodium storage of Ti 3 C 2 T 2 nanosheets as electrode materials

2020 ◽  
Vol 29 (1) ◽  
pp. 016802 ◽  
Author(s):  
Li-Na Bai ◽  
Ling-Ying Kong ◽  
Jing Wen ◽  
Ning Ma ◽  
Hong Gao ◽  
...  
Keyword(s):  
First Principles ◽  
High Performance ◽  
Electrode Materials ◽  
First Principles Study ◽  
Sodium Storage

Insights into the effect of the interlayer spacings of bilayer graphene on the desolvation of H+, Li+, Na+, and K+ ions with water as a solvent: a first-principles study

2019 ◽  
Vol 21 (42) ◽  
pp. 23697-23704
Author(s):  
Xu Zhang ◽  
Shaobin Yang ◽  
Xueying Shan ◽  
Sinan Li ◽  
Shuwei Tang
Keyword(s):  
First Principles ◽  
Electrode Materials ◽  
Bilayer Graphene ◽  
Supercapacitor Electrode ◽  
Pore Sizes ◽  
First Principles Study ◽  
Supercapacitor Electrode Materials

Reasonable control of the pore sizes of supercapacitor electrode materials ensures the desolvation of electrolyte ions to significantly improve the capacitance.

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

2019 ◽  
Author(s):  
Minho Kim ◽  
won june kim ◽  
Tim Gould ◽  
Eok Kyun Lee ◽  
Sébastien Lebègue ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Full Range ◽  
Van Der Waals ◽  
Dft Method ◽  
Dispersion Correction ◽  
Computational Overhead ◽  
System A ◽  
Battery Design

<p>Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficiency and accuracy. However, to accurately predict structures and thermodynamics, DFT must be paired with a van der Waals (vdW) dispersion correction. Therefore, such corrections have been the subject of intense scrutiny in recent years. Despite significant successes in organic molecules, no existing model can adequately cover the full range of common materials, from metals to ionic solids, hampering the applications of DFT for modern problems such as battery design. Here, we introduce a universally optimized vdW-corrected DFT method that demonstrates an unbiased reliability for predicting molecular, layered, ionic, metallic, and hybrid materials without incurring a large computational overhead. We use our method to accurately predict the intercalation potentials of layered electrode materials of a Li-ion battery system – a problem for which the existing state-of-the-art methods fail. Thus, we envisage broad use of our method in the design of chemo-physical processes of new materials.</p>

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