scholarly journals Vacancy Graphite as the Cathode Materials of Al-Ion Batteries using First Principle Calculation

2019 ◽  
Vol 8 (6) ◽  
pp. 1296-1300 ◽  
Keyword(s):  
Theoretical Prediction ◽  
Structural Properties ◽  
Formation Energy ◽  
Theoretical Research ◽  
First Principle ◽  
Generalized Gradient ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Aluminium Ion ◽  
Experimental Values

The defect graphite will change the electrochemical properties of the aluminium-ion batteries. However, the theoretical research on the defect-free graphite as cathode material for aluminium-ion batteries remain uncertain. Therefore, the objective of this paper is to develop the theoretical prediction of defect graphite to be used in the aluminium-ion batteries analysis. The structural properties of graphite and vacancy point defect of graphite were calculated using the first principle calculation. The generalized gradient approximation and van der Waals correction (vdW-D3) implemented to the calculation. The validation of the methodology on the defect-free graphite is evaluated with the experiment and other theoretical prediction. After that, the lattice constants of the defect graphite were evaluated and calculate the formation energy. The results show that the lattice constant of defect-free graphite was closer to the experimental values compared to other theoretical prediction. However, the atomic distances near to the vacancy point observed slightly lower than other theoretical prediction using different exchange correlation approximation. The formation energy calculated for monovacancy and divacancy was 7. 92 eV and 7.34 eV, respectively. As a conclusion, the structural properties obtained in this calculation could be references in the development of the defect cathode analysis in the aluminium ion batteries.

scholarly journals First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

2020 ◽  
Vol 213 ◽  
pp. 01023
Author(s):  
Kaihao Geng ◽  
Haining Cao ◽  
Meng-Chang Lin
Keyword(s):  
Density Functional ◽  
Van Der Waals ◽  
Structural Features ◽  
Atomic Scale ◽  
First Principle ◽  
Functional Theory ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Aluminium Ion ◽  
Scale Structures

There is still controversy on the atomistic configuration of aluminium-ion batteries (AIB) cathode when using first principle calculation based on density functional theory (DFT). We examined the relevant cathodic structures of Al/graphite battery by employing several van der Waals (vdW) corrections. Among them, DFT-TS method was determined to be a better dispersion correction in correctly rendering structural features already found through experiment investigations. The systematic comparison paved the way to the choice of vdW parameters in first principle calculation of graphitic electrode.

scholarly journals Electronic structure and Thermoelectric Properties of Hybrid Organic-Inorganic Perovskites [NH3-(CH2)3-COOH]2CdCl4

2021 ◽  
Vol 22 (4) ◽  
pp. 750-755
Author(s):  
Elmustafa Ouaaka ◽  
Said Kassou ◽  
Mahmoud Ettakni ◽  
Salaheddine Sayouri ◽  
Ahmed Khmou ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
Figure Of Merit ◽  
First Principle ◽  
Generalized Gradient ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Generalized Gradient Approximation ◽  
Thermoelectric Characteristic ◽  
Good Agreement

In this work, we conducted the first principle calculation of electronic structure and transport properties of [NH3-(CH2)3-COOH]2CdCl4 (Acid-Cd). The generalized gradient approximation is used in structural optimization and electronic structure. The theoretical band gap value found is in good agreement with experimental. Electronic thermal conductivity, electrical conductivity, Seebeck coefficient (S) and figure of merit (ZT) have been calculated using semi-local Boltzmann theory to predict the thermoelectric characteristic of the studied materials.

First Principle Calculation of Li2Fe0.5Cr0.5SiO4 for Li-Ion Battery Cathode

2015 ◽  
Vol 1112 ◽  
pp. 286-289
Author(s):  
Ganjar Kurniawan Sukandi ◽  
Triati Dewi Kencana Wungu ◽  
Ferry Iskandar
Keyword(s):  
Structural Change ◽  
Phase Stability ◽  
Density Functional ◽  
Positive Sign ◽  
Initial Structure ◽  
First Principle ◽  
Generalized Gradient ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Couple Reaction

First principle calculation based on Density Functional Theory and U correction (DFT+U) is used to investigate structural change while losing Li atom, average voltage for couple reaction, phase stability, and electronic structure of Li2Fe0.5Cr0.5SiO4. In this calculation, generalized gradient approach (GGA) of Perdew-Burke-Ernzerhof (PBE) is used for exchange-correlation functional. The initial structure of Li2Fe0.5Cr0.5SiO4 is obtained from the pmn21 structure of Li2FeSiO4 and then the Fe site is substituted by 50 % of Cr. The results of calculation show that the optimized Li2Fe0.5Cr0.5SiO4 has a monoclinic structure, which has little different with Li2FeSiO4 structure. Although the delithiated system (LiFe0.5Cr0.5SiO4) is taken into consideration, the structural geometry does not change significantly. It is indicated that the presence of Cr does not affect to the property of structural change. From the density of states (DOS) analysis, the presence of Cr causes the width of band gap become decrease. Therefore, the electronic properties change from insulator to semiconductor-like behavior. Average voltage for couple reaction M+2/ M+3 of Li2Fe0.5Cr0.5SiO4 is about 3.05 V which is lower than Li2FeSiO4. Furthermore, the formation energy for Li2Fe0.5Cr0.5SiO4 and all delithiation have a relatively positive sign compared with Li2FeSiO4 that mean that they have poor phase stability than Li2FeSiO4.

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