scholarly journals Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries

2018 ◽  
Vol 20 (34) ◽  
pp. 22168-22178 ◽  
Author(s):  
Tao Bo ◽  
Peng-Fei Liu ◽  
Juping Xu ◽  
Junrong Zhang ◽  
Yuanbo Chen ◽  
...  
Keyword(s):  
Structure Prediction ◽  
Density Functional ◽  
Density Functional Method ◽  
Rate Capability ◽  
Functional Method ◽  
High Rate ◽  
Crystal Structure Prediction ◽  
Metal Borides ◽  
Li Ion ◽  
Prediction Techniques

Combining the first-principles density functional method and crystal structure prediction techniques, we report a series of hexagonal two-dimensional transition metal borides including Sc2B2, Ti2B2, V2B2, Cr2B2, Y2B2, Zr2B2, and Mo2B2.

scholarly journals Enhancing Li-ion capacity and rate capability in cation-defective vanadium ferrite aerogels via aluminum substitution

RSC Advances ◽  
2021 ◽  
Vol 11 (24) ◽  
pp. 14495-14503
Author(s):  
Christopher N. Chervin ◽  
Ryan H. DeBlock ◽  
Joseph F. Parker ◽  
Bethany M. Hudak ◽  
Nathaniel L. Skeele ◽  
...  
Keyword(s):  
Rate Capability ◽  
High Rate ◽  
Rate Performance ◽  
Li Ion ◽  
High Rate Performance ◽  
Aluminum Substitution

Substituting electroinactive Al3+ into vanadium ferrite aerogels boosts capacity to battery-relevant levels but in a material that expresses pseudocapacitive character and high-rate performance.

Kinetic analysis and alloy designs for metal/metal fluorides toward high rate capability for all-solid-state fluoride-ion batteries

2021 ◽  
Vol 9 (11) ◽  
pp. 7018-7024
Author(s):  
Takahiro Yoshinari ◽  
Datong Zhang ◽  
Kentaro Yamamoto ◽  
Yuya Kitaguchi ◽  
Aika Ochi ◽  
...  
Keyword(s):  
Solid State ◽  
Rate Capability ◽  
High Rate ◽  
Fluoride Ion ◽  
Li Ion Batteries ◽  
High Rate Capability ◽  
Metal Fluorides ◽  
New Concepts ◽  
Metal Metal ◽  
Li Ion

A Cu–Au cathode material for all-solid-state fluoride-ion batteries with high rate-capability was designed as new concepts for electrochemical energy storage to handle the physicochemical energy density limit that Li-ion batteries are approaching.

Computer Simulation of an Synthetic Ultraviolet Absorbent in the Interface of DMB and DMF

2010 ◽  
Vol 146-147 ◽  
pp. 966-971
Author(s):  
Qi Hua Jiang ◽  
Hai Dong Zhang ◽  
Bin Xiang ◽  
Hai Yun He ◽  
Ping Deng
Keyword(s):  
Computer Simulation ◽  
Computer Simulations ◽  
Density Functional ◽  
Density Functional Method ◽  
Mean Field ◽  
Functional Method ◽  
Dynamic Density ◽  
Interface Phase ◽  
Simulation Results

This work studies the aggregation of an synthetic ultraviolet absorbent, named 2-hydroxy-4-perfluoroheptanoate-benzophenone (HPFHBP), in the interface between two solvents which can not completely dissolve each other. The aggregation is studied by computer simulations based on a dynamic density functional method and mean-field interactions, which are implemented in the MesoDyn module and Blend module of Material Studios. The simulation results show that the synthetic ultraviolet absorbent diffuse to the interface phase and the concentration in the interface phase is greater than it in the solvents phase.

A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Localized States ◽  
Experimental Accuracy ◽  
Functional Theory ◽  
New Approach ◽  
The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

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