A First-Principle Study of Fe-Doped Co3O4 on N-Doped Graphene as Electrocatalyst

2021 ◽  
Vol 897 ◽  
pp. 95-100
Author(s):  
Chun Ying Wang
Keyword(s):  
Catalytic Mechanism ◽  
Partial Density ◽  
First Principle ◽  
Fe Doping ◽  
Density Of State ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Doped Graphene ◽  
Adsorption Energies ◽  
Zinc Air Batteries

The metal-air batteries, especially the Zinc-air batteries, are great solutions to the growing energy crisis with excellent rechargeable capacity. ORR is the key electro-chemical reaction in Zinc-air batteries, and the development of the ORR efficiency is being studied extensively. The doping of transition metal in Co3O4, with the basement of N-doped graphene have been confirmed to have catalytic activity which can be comparable to Pt/C. Herein, the Fe-doped Co3O4 supported by N-doped graphene is constructed as the catalyst of ORR, and that without Fe doping is also constructed as comparison. Through first-principle calculation, it shows that the adsorption energies to O2 on the same site of each surface and on different sites on Fe-doped one. The partial density of state of the O2 adsorption system shows the effects of electron transfer and orbital hybridization on catalysis, which provide evidence to the catalytic mechanism with Fe doping. The energy changes of each step in ORR on catalyst with Fe doping and without Fe doping show the shortcomings of the simulation, including the spin of Fe atoms. Thus the study confirms that the adding of Fe contributes to the catalystic capability compared to the pure Co3O4.

scholarly journals First-Principle Study on p-n Control of PEDOT-Based Thermoelectric Materials by PTSA Doping

Polymers ◽  
2021 ◽  
Vol 13 (20) ◽  
pp. 3518
Author(s):  
Hideki Arimatsu ◽  
Yuki Osada ◽  
Ryo Takagi ◽  
Takuya Fujima
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Material ◽  
Electromotive Force ◽  
First Principle ◽  
Density Of State ◽  
Large Power ◽  
Thermal Electromotive Force ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
P Type

PEDOT:Tos, a PSS-free PEDOT-based material, is a promising possible organic thermoelectric material for a practical conversion module because the material reportedly has a large power factor. However, since PEDOT:Tos is mainly reported to be a p-type thermoelectric material, the development of PSS-free PEDOT with n-type thermoelectric properties is desirable. Thus, in order to search for PSS-free PEDOT with n-type thermoelectric properties, we investigated the doping concentration of PTSA dependence of the thermoelectric property using the first-principle calculation. The band structure and the density of state indicated that the n-type thermal electromotive force was attributed to the electrons’ large effective mass. Such electrons were produced thanks to the binding of the dopant PTSA to the benzene ring. The contribution of the electron to the Seebeck coefficient increased with increasing PTSA doping concentrations.

A combined study of thermodynamic and first-principle calculation for single bond energy of Cu clusters

2019 ◽  
Vol 125 (9) ◽  
pp. 094302
Author(s):  
H. Li ◽  
H. N. Du ◽  
X. W. He ◽  
Y. Y. Shen ◽  
H. X. Zhang ◽  
...  
Keyword(s):  
Bond Energy ◽  
First Principle ◽  
Single Bond ◽  
Principle Calculation ◽  
First Principle Calculation

First-Principle Calculation on Misfit Layered Cobaltite and La-Doped Series

2013 ◽  
Vol 652-654 ◽  
pp. 554-558
Author(s):  
Xin Min Min ◽  
Xuchao Wang
Keyword(s):  
Thermoelectric Property ◽  
Variation Method ◽  
First Principle ◽  
Direct Relation ◽  
Discrete Variation ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Binary Oxides ◽  
La Doped ◽  
Layered Cobaltite

The relations between electronic structure and thermoelectric property of misfit layered cobaltite of Ca3Co4O9 and La-doped series are studied from the calculation by density function and discrete variation method (DFT-DVM). The highest valence band (HVB) and the lowest conduction band (LCB) near Fermi level are only mainly from O 2p and Co 3d in Ca2CoO3 layer. Therefore, the semiconductor, or thermoelectric property of Ca3Co4O9 should be mainly from Ca2CoO3 layer, but have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have thermoelectric property, but trinary oxide compounds have quite good thermoelectric property. With the amount of La-doped increase, the gap between HVB and LCB firstly decrease, then reaches the minimum, finally increase. The gap affects the thermoelectric property. Therefore, there is a best amount of Na-doped to improve thermoelectric property, which is consistent with the experiment.

First-Principle Calculation of Al2O3(012)/SiC(310) Interface Model

2017 ◽  
Vol 896 ◽  
pp. 120-127 ◽  
Author(s):  
Ting Ting Zhou ◽  
Chuan Zhen Huang ◽  
Ming Dong Yi
Keyword(s):  
Grain Boundary ◽  
Population Analysis ◽  
First Principle ◽  
Interface Model ◽  
Electronic Density ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Multi Phase ◽  
Relationship Of ◽  
Interface Bonding Strength

First-principle calculation is carried out on Al2O3(012)/SiC(310) interface model. It can be concluded from the electronic density and population analysis that Al-C and O-Si located at grain boundary primarily contribute to the interface bonding strength and creep resistance property. The electronic charges in grain boundaries and grains are compared with each other. And the valence electrons are found to be redistributed. The relationship of all kinds of chemical bonds in grains and grain boundary of the interface model is analyzed. Also the toughening mechanism of Al2O3/SiC multi-phase ceramic tool materials is explained in nano-scale.

A Study on First Principle Calculation of Alloy Phase Diagram by Monte Carlo Simulation

1992 ◽  
Vol 291 ◽  
Author(s):  
Hideaki Sawada ◽  
Atsushi Nogami ◽  
Wataru Yamada ◽  
Tooru Matsiuniya
Keyword(s):  
Phase Diagram ◽  
Monte Carlo ◽  
Alloy Phase Diagram ◽  
Lattice Constant ◽  
Local Concentration ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Local Lattice ◽  
Mc Simulation

ABSTRACTA method of first principle calculation of alloy phase diagram was developed by the combination of first principle energy band calculation, cluster expansion method (CEM) and Monte Carlo (MC) simulation, where the effective multi-body potential energy for the flip test in MC simulation was obtained by the decomposition of the total energy by CEM. This method was applied to Cu-Au binary system. The calculated phase diagram agreed with that of CVM by introducing the dependence of the lattice constant on the concentration of the whole system. Furthermore an attempt of introducing the effect of local lattice relaxation was performed by the consideration of the local concentration. The order-disorder transition temperature became closer to the experimental value by adjustment of the local lattice constant depending on the concentration in the local region consisted of up to the second nearest neighbors of the atom tested for flipping.

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