A first|principles comparative study of lithium

A first-principles comparative study of lithium, sodium, potassium ...

A first-principles comparative study of lithium, sodium, potassium and calcium storage in two-dimensional Mg2C, Y Z Chu, K H Yeoh, K-H Chew.

A first-principles comparative study of lithium, sodium, potassium ...

For the Na and K atoms, the theoretical storage capacity can reach up to 1770 mAh g-1, nearly two times that of the Li atom of 885 mAh g-1. Our ...

A first-principles comparative study of lithium, sodium, and ...

A first-principles comparative study of lithium, sodium, and magnesium storage in pure and gallium-doped germanium: Competition between interstitial and ...

[1609.08284] A First-Principles Comparative Study of Lithium ... - arXiv

The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li, ...

A Comparative First-Principles Study of Lithium, Sodium and ...

A Comparative First-Principles Study of Lithium, Sodium and Magnesium Insertion Energetics in Brookite Titanium Dioxide - Volume 4 Issue 14.

A First-principles Comparative Study of Lithium, Sodium, Potassium ...

For the Na and K atoms, the theoretical storage capacity can reach up to 1 770 mAhg-1, nearly two times that of the Li atom of 885 mAhg-1. Our study suggests ...

A Comparative First-Principles Study of Lithium, Sodium and ...

A Comparative First-Principles Study of Lithium, Sodium and Magnesium Insertion Energetics in Brookite Titanium Dioxide · 26 Accesses · 5 ...

A Comparative First-Principles Study of the Structure, Energetics ...

On the basis of density functional theory calculations, we first present a comparative study on the behavior of Li atoms in M (M = Si, Ge, ...

First-principles study on the electronic structure and lithium ...

The electronic structure and lithium intercalation capability of MnV2O6 were studied using the first principles of density functional theory (DFT), ...

A first-principles comparative study of lithium, sodium, potassium ...

A first-principles comparative study of lithium, sodium, potassium and calcium storage in two-dimensional Mg2C ; Journal: Journal of Physics: Condensed Matter, ...

First-Principles Study of Lithium Cobalt Spinel Oxides

In 1991, Sony introduced the first commercial lithium-ion battery (LIB), with carbon serving as the anode and ...

Comparative Analysis of LiMPO4 (M = Fe, Co, Cr, Mn, V) as Cathode ...

In this context, the lithium (Li)-ion battery demonstrates steadily growing commercial footprints as an efficient energy-storage element owing ...

First principles computational materials design for energy storage ...

By direct comparison with experimental observations, we hope to illustrate that first ... The first investigation of lithium insertion voltages by means of first ...

Comparative Study of Sodium and Lithium Intercalation and ...

We found that a large tunnel forms because of the sliding of phosphorus interlayers with a single Na and Li intercalation and that the Na and Li diffusion ...

First-principles study on electronic structure of LiFePO 4

It is found that Li intercalation mainly impacts the electronic and band structures of the Fe atom. Total static energy calculations indicate that it is more ...

A first-principles comparative study of lithium, sodium, and ... - OUCI

Thermodynamics and kinetics of Li, Na, and Mg storage in Ge are studied ab initio. The most stable configurations can consist of tetrahedral, substitutional ...

High-throughput first-principles-calculations based estimation of ...

Exploring 2000 structures, each containing 49 to 98 atoms, we find the most stable lithiated structures for various lithium concentrations. We ...

A Computational Comparative Study of the Lithium Diffusion in ...

We study through extensive finite element analysis the lithium diffusion in small elements of Si anodes under the forms of spheres, rods, ...

Comparative Study of Sodium and Lithium Intercalation and ...

Request PDF | Comparative Study of Sodium and Lithium Intercalation and Diffusion Mechanism in Black Phosphorus from First-principles Simulation ...

Comparative study of various cathodes for lithium ion batteries using ...

Basic parameters of the lithium-ion batteries under study. Name. Cathode Chemistry. Crystal Structure. Manufacturer Part Number. Nominal Capacity [Ah]. Nominal ...