New Iron-Based Mixed-Polyanion Cathodes for Lithium and Sodium Rechargeable Batteries: Combined First Principles Calculations and Experimental Study

2012 ◽  
Vol 134 (25) ◽  
pp. 10369-10372 ◽  
Author(s):  
Hyungsub Kim ◽  
Inchul Park ◽  
Dong-Hwa Seo ◽  
Seongsu Lee ◽  
Sung-Wook Kim ◽  
...  
Keyword(s):  
Experimental Study ◽  
First Principles ◽  
Rechargeable Batteries ◽  
First Principles Calculations ◽  
Iron Based

Elastic parameters of paramagnetic iron-based alloys from first-principles calculations

2012 ◽  
Vol 85 (5) ◽  
Author(s):  
Hualei Zhang ◽  
Marko P. J. Punkkinen ◽  
Börje Johansson ◽  
Levente Vitos
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Elastic Parameters ◽  
Iron Based

scholarly journals Combined first-principles calculations and experimental study on the photocatalytic mechanism of natural dolomite

RSC Advances ◽  
2021 ◽  
Vol 11 (39) ◽  
pp. 24416-24423
Author(s):  
Xiaomin Hou ◽  
Qi Cheng ◽  
Jianrong Wang ◽  
Qingfeng Wu ◽  
Weibin Zhang
Keyword(s):  
Experimental Study ◽  
Photocatalytic Activity ◽  
First Principles ◽  
Low Cost ◽  
Isomorphous Substitution ◽  
First Principles Calculations ◽  
Photocatalytic Mechanism

Natural dolomite exhibits notable photocatalytic activity due to the isomorphous substitution of Fe2+ for Mg2+ in the lattice, implying that it can be used as a low-cost photocatalyst.

scholarly journals Lithiophilicity chemistry of heteroatom-doped carbon to guide uniform lithium nucleation in lithium metal anodes

2019 ◽  
Vol 5 (2) ◽  
pp. eaau7728 ◽  
Author(s):  
Xiang Chen ◽  
Xiao-Ru Chen ◽  
Ting-Zheng Hou ◽  
Bo-Quan Li ◽  
Xin-Bing Cheng ◽  
...  
Keyword(s):  
First Principles ◽  
Rechargeable Batteries ◽  
First Principles Calculations ◽  
Composite Anode ◽  
Metal Anode ◽  
Practical Applications ◽  
Nucleation Overpotential ◽  
Lithium Metal Anodes ◽  
Li Metal Anode ◽  
Co Doped

The uncontrollable growth of lithium (Li) dendrites seriously impedes practical applications of Li metal batteries. Various lithiophilic conductive frameworks, especially carbon hosts, are used to guide uniform Li nucleation and thus deliver a dendrite-free composite anode. However, the lithiophilic nature of these carbon hosts is poorly understood. Herein, the lithiophilicity chemistry of heteroatom-doped carbon is investigated through both first principles calculations and experimental verifications to guide uniform Li nucleation. The electronegativity, local dipole, and charge transfer are proposed to reveal the lithiophilicity of doping sites. Li bond chemistry further deepens the understanding of lithiophilicity. The O-doped and O/B–co-doped carbons exhibit the best lithiophilicity among single-doped and co-doped carbons, respectively. The excellent lithiophilicity achieved by O-doping carbon is further validated by Li nucleation overpotential measurement. This work uncovers the lithiophilicity chemistry of heteroatom-doped carbons and affords a mechanistic guidance to Li metal anode frameworks for safe rechargeable batteries.

A first principles calculations and experimental study of the ground- and excited-state properties of ladder oligo(p-aniline)s

2005 ◽  
Vol 122 (10) ◽  
pp. 104303 ◽  
Author(s):  
Michel Belletête ◽  
Gilles Durocher ◽  
Sébastien Hamel ◽  
Michel Côté ◽  
Salem Wakim ◽  
...  
Keyword(s):  
Experimental Study ◽  
Excited State ◽  
First Principles ◽  
First Principles Calculations

Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries

2021 ◽  
Author(s):  
Lei Chen ◽  
Yang MinRui ◽  
Kong Fan ◽  
Wenling Du ◽  
Jiyuan Guo ◽  
...  
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Metal Ion ◽  
Electrode Materials ◽  
Specific Capacity ◽  
High Capacity ◽  
Rechargeable Batteries ◽  
First Principles Calculations ◽  
High Specific Capacity ◽  
Increasing Demand

With the increasing demand for sustainable and clean energies, seeking high-capacity density electrode materials applied in the rechargeable metal-ion batteries is urgent. In this work, using first-principles calculations, we evaluate...

A theoretical study on the intercalation and diffusion of AlF3 in graphite: its application in rechargeable batteries

2021 ◽  
Vol 23 (35) ◽  
pp. 19579-19589
Author(s):  
Sindy J. Rodríguez ◽  
Adriana E. Candia ◽  
Mario C. G. Passeggi ◽  
Eduardo A. Albanesi ◽  
Gustavo D. Ruano
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Rechargeable Batteries ◽  
Aluminum Fluoride ◽  
First Principles Calculations ◽  
Functional Theory ◽  
And Diffusion

Using first-principles calculations based on density functional theory (DFT), we study the aluminum fluoride (AlF3) intercalation in graphite as a new possibility to use this molecule in rechargeable batteries, and understand its role when used as a component of the solvent.

Structural and Physical Properties of ZrSi2 under High Pressure: Experimental Study and First-Principles Calculations

2018 ◽  
Vol 58 (1) ◽  
pp. 405-410 ◽  
Author(s):  
Haihua Chen ◽  
Hao Liang ◽  
Fang Peng ◽  
Huishan Li ◽  
Bin Wang ◽  
...  
Keyword(s):  
Experimental Study ◽  
High Pressure ◽  
Physical Properties ◽  
First Principles ◽  
First Principles Calculations
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