Understanding the electrochemical properties of bulk phase and surface structures of Na3TMPO4CO3 (TM = Fe, Mn, Co, Ni) from first principles calculations

2020 ◽  
Vol 22 (43) ◽  
pp. 25325-25334
Author(s):  
Yuhan Li ◽  
Shuwei Tang ◽  
Jingping Zhang ◽  
Koichi Yamashita ◽  
Lei Ni
Keyword(s):  
Electrochemical Performance ◽  
Electrochemical Properties ◽  
First Principles ◽  
Specific Area ◽  
Bulk Phase ◽  
Surface Structures ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations

First-principle calculations suggest that enlarging the specific area of surfaces (110), (101) and (12−1) can enhance the electrochemical performance of Na3MnPO4CO3.

scholarly journals The thermal stability of FAPbBr3 nanocrystals from temperature-dependent photoluminescence and first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44373-44381
Author(s):  
Xiaozhe Wang ◽  
Qi Wang ◽  
Zhijun Chai ◽  
Wenzhi Wu
Keyword(s):  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Time Resolved ◽  
First Principle Calculations ◽  
Steady State Time ◽  
Time Resolved Photoluminescence ◽  
Thermal Stability Of ◽  
Temperature Dependent Photoluminescence

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle calculations.

Accelerated materials design of Na0.5Bi0.5TiO3 oxygen ionic conductors based on first principles calculations

2015 ◽  
Vol 17 (27) ◽  
pp. 18035-18044 ◽  
Author(s):  
Xingfeng He ◽  
Yifei Mo
Keyword(s):  
First Principles ◽  
Materials Design ◽  
First Principle ◽  
First Principles Calculations ◽  
Ionic Conductors ◽  
First Principle Calculations

First principle calculations are performed to accelerate the design of new oxygen ionic conductors.

scholarly journals Solubility model of metal complex in ionic liquids from first principle calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (32) ◽  
pp. 18506-18526 ◽  
Author(s):  
Anwesa Karmakar ◽  
Rangachary Mukundan ◽  
Ping Yang ◽  
Enrique R. Batista
Keyword(s):  
Ionic Liquids ◽  
Metal Complex ◽  
Metal Complexes ◽  
Predictive Model ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations ◽  
Solubility Model ◽  
Solid Liquid

A predictive model based on first principles calculations has been proposed to study the solid–liquid equilibria comprising of metal complexes and ionic liquids.

scholarly journals Insight into the electronic and thermodynamic properties of NbSi2 from first-principles calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (50) ◽  
pp. 28693-28699 ◽  
Author(s):  
Shuanglun Wang ◽  
Yong Pan ◽  
Yuanpeng Wu ◽  
Yuanhua Lin
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations ◽  
Insight Into

The electronic and thermodynamic properties of NbSi2 with four structures (C40, C11b, C54 and C49) were studied in terms of first-principle calculations.

Understanding the electrochemical properties of A2MSiO4 (A = Li and Na; M = Fe, Mn, Co and Ni) and the Na doping effect on Li2MSiO4 from first-principles calculations

2016 ◽  
Vol 4 (44) ◽  
pp. 17455-17463 ◽  
Author(s):  
Yuhan Li ◽  
Weiwei Sun ◽  
Jing Liang ◽  
Hao Sun ◽  
Igor Di Marco ◽  
...  
Keyword(s):  
Electrochemical Performance ◽  
Electrochemical Properties ◽  
Efficient Method ◽  
Cathode Materials ◽  
First Principles ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Na Doping

First-principles calculations suggest that Na doping is an efficient method for improving the electrochemical performance of silicate cathode materials.

A systematic study of the surface structures and energetics of CH3NO2 surfaces by first-principles calculations

2019 ◽  
Vol 25 (6) ◽  
Author(s):  
Mi Zhong ◽  
Han Qin ◽  
Qi-Jun Liu ◽  
Cheng-Lu Jiang ◽  
Feng Zhao ◽  
...  
Keyword(s):  
Systematic Study ◽  
First Principles ◽  
Surface Structures ◽  
First Principles Calculations

Influence of doping on the electrochemical properties of anatase

2002 ◽  
Vol 756 ◽  
Author(s):  
Marina V. Koudriachova ◽  
Simon W. de Leeuw
Keyword(s):  
Phase Separation ◽  
Electrochemical Properties ◽  
Electron Density ◽  
First Principles ◽  
Open Circuit Voltage ◽  
Open Circuit ◽  
Lithium Intercalation ◽  
First Principles Calculations ◽  
Voltage Profile ◽  
Li Content

The effect of substitution on the intercalation properties of anatase-structured titania has been investigated in first principles calculations. Ti4+-ions were substituted by Zr4+, Al3+ and Sc3+ respectively and O2- -ions by N3-. For each compound the open circuit voltage profile (OCV) was calculated and compared to anatase. Lithium intercalation proceeds as in pure anatase through a phase separation into a Li-rich and a Li-poor phase in all cases examined here. The Li-content of the phases depends on the nature of the dopant and its concentration. Substitution by N3--ions does not lead to lower potentials, whereas doping with trivalent Sc3+- and Al3+- ions decreases the intercalation voltage. Substitution by tetravalent Zr4+-ions within the range of solubility does not significantly affect the OCV of anatase. A correlation is observed between the predicted equilibrium voltage and the participation of the Ti4+-ions in accommodating the donated electron density upon lithiation.

Intrinsic Brittlement of Mo3Si by First-Principle Calculations

2013 ◽  
Vol 747-748 ◽  
pp. 63-68 ◽  
Author(s):  
Lai Qi Zhang ◽  
Wei Du ◽  
Meng Wang ◽  
Yong Ming Hou ◽  
Xiao Dong Ni ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Covalent Bonding ◽  
First Principle ◽  
Nearest Neighbour ◽  
Experiment Data ◽  
First Principle Calculations ◽  
Strong Covalent Bonding ◽  
Good Agreement

First-principles method has been used to study the intrinsic brittlement of Mo3Si. The crystal constants, formation energy, cohesive energy, electronic structure, elastic constants of Mo3Si were calculated. The results were in good agreement with experiment data. Electronic structures showed that the strong covalent bonding between the nearest neighbour Mo atoms, which arrange perpendicularly each other, leads to embrittlement of Mo3Si.

Insights into electrochemical performance of Li2FeSiO4 from first-principles calculations

2013 ◽  
Vol 111 ◽  
pp. 172-178 ◽  
Author(s):  
P. Zhang ◽  
Y. Zheng ◽  
S. Yu ◽  
S.Q. Wu ◽  
Y.H. Wen ◽  
...  
Keyword(s):  
Electrochemical Performance ◽  
First Principles ◽  
First Principles Calculations
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