scholarly journals In quest of cathode materials for Ca ion batteries: the CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

2016 ◽  
Vol 18 (29) ◽  
pp. 19966-19972 ◽  
Author(s):  
M. E. Arroyo-de Dompablo ◽  
C. Krich ◽  
J. Nava-Avendaño ◽  
M. R. Palacín ◽  
F. Bardé
Keyword(s):  
Cathode Materials ◽  
First Principles ◽  
Promising Material ◽  
Electrochemical Characteristics ◽  
First Principles Calculations

The basic electrochemical characteristics of various CaMO3 perovskites as cathode materials for Ca ion batteries are investigated using first principles calculations; CaMoO3 is identified as the most promising material.

scholarly journals Fluorographane: a promising material for bipolar doping of MoS2

2015 ◽  
Vol 17 (41) ◽  
pp. 27636-27641 ◽  
Author(s):  
Deniz Çakır ◽  
Francois M. Peeters
Keyword(s):  
Schottky Barrier ◽  
First Principles ◽  
Promising Material ◽  
First Principles Calculations ◽  
Barrier Heights ◽  
P Type

Using first principles calculations we show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane.

Identification of cathode materials for lithium batteries guided by first-principles calculations

Nature ◽  
10.1038/33647 ◽  
1998 ◽  
Vol 392 (6677) ◽  
pp. 694-696 ◽  
Author(s):  
G. Ceder ◽  
Y.-M. Chiang ◽  
D. R. Sadoway ◽  
M. K. Aydinol ◽  
Y.-I. Jang ◽  
...  
Keyword(s):  
Lithium Batteries ◽  
Cathode Materials ◽  
First Principles ◽  
First Principles Calculations

Fe–Si networks in Na2FeSiO4 cathode materials

2016 ◽  
Vol 18 (34) ◽  
pp. 23916-23922 ◽  
Author(s):  
P. Wu ◽  
S. Q. Wu ◽  
X. Lv ◽  
X. Zhao ◽  
Z. Ye ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Crystal Structures ◽  
Cathode Materials ◽  
First Principles ◽  
Low Energy ◽  
Adaptive Genetic Algorithm ◽  
First Principles Calculations ◽  
Network Search ◽  
Algorithm Search

Using a combination of adaptive genetic algorithm search, motif-network search scheme and first-principles calculations, we have systematically studied the low-energy crystal structures of Na2FeSiO4.

Understanding the Electrochemical Properties of Li-Rich Cathode Materials from First-Principles Calculations

2015 ◽  
Vol 119 (52) ◽  
pp. 28749-28756 ◽  
Author(s):  
Tingting Cao ◽  
Chunsheng Shi ◽  
Naiqin Zhao ◽  
Chunnian He ◽  
Jiajun Li ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Cathode Materials ◽  
First Principles ◽  
First Principles Calculations

Site-exchange of Li and M ions in silicate cathode materials Li2MSiO4 (M = Mn, Fe, Co and Ni): DFT calculations

2014 ◽  
Vol 2 (12) ◽  
pp. 4251-4255 ◽  
Author(s):  
Lin Li ◽  
Lin Zhu ◽  
Lin-Han Xu ◽  
Tai-Min Cheng ◽  
Wei Wang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Cathode Materials ◽  
First Principles ◽  
First Principles Calculations ◽  
Site Exchange

First principles calculations have been used to investigate the occurrence of site-exchange of Li and M ions and the effect of the site-exchange on Li extraction of silicate cathode materials Li2MSiO4 (M = Mn, Fe, Co and Ni).

Stability, and optical and electronic properties of ultrathin h-BNC

2017 ◽  
Vol 19 (7) ◽  
pp. 5629-5636 ◽  
Author(s):  
Andressa C. Bevilacqua ◽  
Mateus Henrique Köhler ◽  
Sérgio Azevedo ◽  
Rogério J. Baierle
Keyword(s):  
Solar Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Promising Material ◽  
First Principles Calculations ◽  
Optical And Electronic Properties

First principles calculations have shown ultrathin h-BNC to be a promising material for catalysis using solar energy.

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