First-Principles Calculations of Graphene-WS2 Nanoribbons As Electrode Material for Magnesium-Ion Batteries

2022 ◽  
Author(s):  
Mahnaz Mohammadi ◽  
G. Reza Vakili-Nezhaad
Keyword(s):  
Electrode Material ◽  
First Principles ◽  
Magnesium Ion ◽  
First Principles Calculations ◽  
Magnesium Ion Batteries

First-principles prediction of layered MoO2 and MoOSe as promising cathode materials for magnesium ion batteries

2021 ◽  
Vol 32 (49) ◽  
pp. 495405
Author(s):  
Jingdong Yang ◽  
Jinxing Wang ◽  
Xiao Wang ◽  
Xiaoyang Dong ◽  
Ling Zhu ◽  
...  
Keyword(s):  
Cathode Materials ◽  
First Principles ◽  
Magnesium Ion ◽  
Magnesium Ion Batteries

scholarly journals Influence of defects and dopants on the photovoltaic performance of Bi2S3: first-principles insights

2017 ◽  
Vol 5 (13) ◽  
pp. 6200-6210 ◽  
Author(s):  
Dan Han ◽  
Mao-Hua Du ◽  
Chen-Min Dai ◽  
Deyan Sun ◽  
Shiyou Chen
Keyword(s):  
Point Defects ◽  
Electron Acceptor ◽  
Electrode Material ◽  
First Principles ◽  
Counter Electrode ◽  
Photovoltaic Performance ◽  
First Principles Calculations ◽  
Photovoltaic Efficiency ◽  
Light Absorber ◽  
Counter Electrode Material

First-principles calculations show that the photovoltaic efficiency of solar cells using Bi2S3 as the light absorber is intrinsically limited by its point defects, while Cu, Br and Cl doped Bi2S3 may be an ideal n-type electron acceptor or counter electrode material.

scholarly journals The Evaluation of Mg-Ga Compounds as Electrode Materials for Mg-Ion Batteries via Ab Initio Simulation

2021 ◽  
Author(s):  
Chao Song ◽  
Yuan Yuan ◽  
Dachong Gu ◽  
Tao Chen ◽  
Yuping Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
Electrode Materials ◽  
High Capacity ◽  
Structure Evolution ◽  
Kinetic Properties ◽  
First Principles Calculations ◽  
Alloy Type ◽  
Magnesium Ion Batteries ◽  
Fast Ion

Abstract The Mg-Ga alloy-type electrode is one of the potential anode materials for Magnesium-ion batteries (MIBs). In this work, the thermodynamic, electrochemical and kinetic properties of Mg-Ga compounds, i.e. Mg2Ga5, MgGa2, MgGa, Mg2Ga and Mg5Ga2, have been systematically studied. Combining the first-principles calculations and charge-discharge experimental results, the structure evolution and voltage curves of Mg-Ga compounds are presented, where the Mg-Ga compounds show low voltages and high capacity up to 1922 mAh·g-1 with Mg5Ga2. Additionally, the diffusion barriers of Mg in Mg-Ga alloys are low, which is favorable for the fast ion-transmission and then good rate performance as anodes of MIBs.

scholarly journals Communication—Investigation of Anatase-TiO2as an Efficient Electrode Material for Magnesium-Ion Batteries

2016 ◽  
Vol 163 (10) ◽  
pp. A2368-A2370 ◽  
Author(s):  
Minghao Zhang ◽  
Alex C. MacRae ◽  
Haodong Liu ◽  
Ying Shirley Meng
Keyword(s):  
Electrode Material ◽  
Magnesium Ion ◽  
Magnesium Ion Batteries

An ab initio study of TiS3: a promising electrode material for rechargeable Li and Na ion batteries

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21455-21463 ◽  
Author(s):  
Jian Wu ◽  
Da Wang ◽  
Hao Liu ◽  
Woon-Ming Lau ◽  
Li-Min Liu
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Electrode Material ◽  
First Principles ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Promising Electrode Material

First-principles calculations have been used to study the electronic properties of bulk and monolayer TiS3 and its characteristics as an electrode material in rechargeable Li and Na ion batteries.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Sign in / Sign up

Export Citation Format

Share Document