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- Density functional theory (2)
- ANiN (A = Li (1)
- Ca) (1)
- Core-shell metal clusters (1)
- Cyclic voltammetry (1)
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- Electronic properties (1)
- Finite element simulation (1)
- First-principles calculations (1)
- Lithium ion battery (1)
- Mg (1)
- Molecule conductance (1)
- Na (1)
- Non-equilibrium green’s function (1)
- Overpotential (1)
- Oxygen reduction reaction (1)
- P2D model (1)
- Redox active center (1)
- Single atom catalysis (1)
- Structural stability (1)
- Two/three electrode system (1)
- Viologen (1)
Articles 1 - 4 of 4
Full-Text Articles in Chemistry
Cyclic Voltammetric Simulations On Batteries With Porous Electrodes, Xue-Fan Cai, Sheng Sun
Cyclic Voltammetric Simulations On Batteries With Porous Electrodes, Xue-Fan Cai, Sheng Sun
Journal of Electrochemistry
Lithium-ion batteries (LIBs) are among the most widely used energy storage devices. Whole-cell modeling and simulations of LIBs can optimize the design of batteries with lower costs and higher speeds. The Pseudo-Two-Dimensional (P2D) electrochemical model is among the most famous whole-cell models and widely applied in LIB simulations. P2D model consists of a series of kinetic equations to model Li+/Li diffusion in working/counter electrodes and electrolytes, which are filled in the porous electrodes and separator, and reactions at the interface of electrolyte and active particles. The traditional applications of P2D model, however, are limited to the cases where the current …
Dft Study Of NiM@Pt1AuN-M-1 (N=19, 38, 55, 79; M = 1, 6, 13, 19) Core-Shell Orr Catalyst, Wen-Jie Li, Dong-Xu Tian, Hong Du, Xi-Qiang Yan
Dft Study Of NiM@Pt1AuN-M-1 (N=19, 38, 55, 79; M = 1, 6, 13, 19) Core-Shell Orr Catalyst, Wen-Jie Li, Dong-Xu Tian, Hong Du, Xi-Qiang Yan
Journal of Electrochemistry
The slow kinetics of oxygen reduction reaction (ORR) limits the performance of low temperature fuel cells. Thus, it needs to design effective catalysts with low cost. Core-shell clusters (CSNCs) show promising activity because of their size-dependent geometric and electronic effects. The ORR activity trend of Nim@Pt1Aun-m-1(n = 19, 38, 55, 79; m = 1, 6, 13, 19) was studied using the GGA-PBE-PAW methods. The adsorption configurations of *O, *OH and *OOH were optimized and the reaction free energies of four proton electron (H+ + e-) transfer steps were calculated. Using …
Structural, Dynamic, Elastic And Electronic Properties Of Anin (A = Li, Na, Mg, Ca): First-Principles Calculations, Xia-Min Huang, Li-Hong Zhang, Shun-Qing Wu, Yong Yang, Zi-Zhong Zhu
Structural, Dynamic, Elastic And Electronic Properties Of Anin (A = Li, Na, Mg, Ca): First-Principles Calculations, Xia-Min Huang, Li-Hong Zhang, Shun-Qing Wu, Yong Yang, Zi-Zhong Zhu
Journal of Electrochemistry
Ternary transition metal nitrides ANiN (A = Li, Na, Mg, Ca) are potential electrode materials for rechargeable batteries. The physical properties, such as the thermodynamic stability, the electronic band gap as well as the elastic stability, are important for their battery applications. Here, comparative studies are performed for the structural, dynamic, elastic and electronic properties of ANiN by the first-principles method. The calculations on the cohesive energy versus unit-cell volume and phonon spectra are employed to determine the most stable structures of ANiN. The calculated elastic constants of the most stable structures indicate that the Born-Huang criterion for the elastic …
Theoretical Study On Electrical Properties Of Molecular Junctions Of Viologen Derivatives, Zhuan-Yun Cai, Jia Liu, Si-Yuan Guan, De-Yin Wu, Zhong-Qun Tian
Theoretical Study On Electrical Properties Of Molecular Junctions Of Viologen Derivatives, Zhuan-Yun Cai, Jia Liu, Si-Yuan Guan, De-Yin Wu, Zhong-Qun Tian
Journal of Electrochemistry
In this paper, the electrical properties of molecular junctions formed N,N′-bis(4-thioalkyl)-4,4′-bipyridinium (viologen) moiety between two gold (Au) electrodes have been investigated by combining density functional theory and non-equilibrium Green’s functional approach. To modulate the viologen molecule to be a cation with one and two positive charges (V+ and V2+), we introduce one and two trifluoroacetic acid ions (TFA-) around the molecule, respectively. The valence states of V+ and V2+ are confirmed by checking Mulliken and NBO charges. Then the relationship between molecular conductance and electronic structures of the neutral state V, the radical state V+ and dication …