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Full-Text Articles in Physical Sciences and Mathematics
Density Functional Theory Study On The Structures Of Solvent-Ion In The Electrolyte Of Lithium Ion Battery, Li-Dan Xing, Ru Yang, Xian-Wen Tang, Wen-Na Huang, Qi-Feng Liu, Qi-Peng Yu, Wei-Shan Li
Density Functional Theory Study On The Structures Of Solvent-Ion In The Electrolyte Of Lithium Ion Battery, Li-Dan Xing, Ru Yang, Xian-Wen Tang, Wen-Na Huang, Qi-Feng Liu, Qi-Peng Yu, Wei-Shan Li
Journal of Electrochemistry
In this work, the possible structures of solvent-ion complex, resulting from the electrostatic interaction in the propylene carbonate (PC) base electrolyte of lithium ion battery, have been investigated using the density functional theory. The calculated results show that the structure of solvent-ion complex depends on the solvent number. In the PC base electrolyte, maximum number of PC solvents that coexist in the Li+-solvent sheath is four. Additionally, the salt anion exists in a complex with the positively charged alkyl group of PC rather than in a free state. The calculated results give a good explanation to the reported …
Electrochemical Catalysis: A Dft Study, Li Li, Zi-Dong Wei
Electrochemical Catalysis: A Dft Study, Li Li, Zi-Dong Wei
Journal of Electrochemistry
In this review, we focus on achievements in electro-catalysis based on the density function theory study. The relationships among the electrode potential, electronic structure of catalysts and electro-catalytic activity are summarized in three parts: the adsorption and desorption of species, electron transfer, and stability of catalysts. The electrode potential and the electronic structure (d-band center or Fermi (HOMO) energy) of catalysts significantly influence the formation, adsorption and desorption of surface species on electrode. The electro-catalytic activity can be improved by modulating the electrode potential and electronic structure of catalysts.
A Study On Si And P Doped H-Bn Sheets: Dft Calculations, Hati̇ce Kökten, Şaki̇r Erkoç
A Study On Si And P Doped H-Bn Sheets: Dft Calculations, Hati̇ce Kökten, Şaki̇r Erkoç
Turkish Journal of Physics
Structural properties and energetics of silicon and phosphorus doped hexagonal boron nitride sheets were investigated by performing density functional theory calculations. The dopant atoms were substituted in a neutral charge state at either the B or the N site in the system as an impurity. All the systems under consideration were fully optimized. A systematic study was performed to see the effect of cell size on the calculated quantities, such as bond length, charge transfer, and defect formation energies. It was found that both silicon and phosphorus atom substitutions cause the bond lengths to increase with respect to the pristine …
Coupling Ferrocene To Brominated Tetraazaporphyrin: Exploring An Alternative Synthetic Pathway For Preparation Of Ferrocene-Containing Tetraazaporphyrins, Victor N. Nemykin, Elena A. Makarova, Nathan R. Erickson, Pavlo V. Solntsev
Coupling Ferrocene To Brominated Tetraazaporphyrin: Exploring An Alternative Synthetic Pathway For Preparation Of Ferrocene-Containing Tetraazaporphyrins, Victor N. Nemykin, Elena A. Makarova, Nathan R. Erickson, Pavlo V. Solntsev
Turkish Journal of Chemistry
A Castro--Stephens coupling reaction between metal-free 3(2),8(7)-dibromo- 2(3),7(8),12(13),17(18)-tetra-tert-butyl-5,10,15,20-tetraazaporphyrin and (ferrocenylethynyl)copper resulted in the formation of copper 2(3),7(8),12(13), 17(18)-tetra-tert-butyl-3(2), 8(7)-di(ferrocenylethynyl)-5,10,15,20-tetraazaporphyrin and copper 2(3),7(8),12(13),17(18)-tetra-tert-butyl-3(2)-ferrocenylethynyl-5, 10,15,20-tetraazaporphyrin, which were separated in the form of 2 positional isomers along with copper 3(2)-bromo-2(3),7(8),12(13),17(18)-tetra-tert-butyl-5,10,15,20-tetraazaporphyrin and copper 2(3),7(8),12(13),17(18)-tetra-tert-butyl-5,10,15,20-tetraazaporphyrin. A similar reaction with metal-free 3(2),8(7),13(12), 18(17)-tetrabromo-2(3),7(8),12(13),17(18)-tetra-tert-butyl-5,10,15,20-tetraazaporphyrin resulted in only a trace amount of 3(2),8(7),13(12)-tribromo-2(3),7(8),12(13),17(18)-tetra-tert-butyl-18(17) -ferrocenylethynyl-5,10,15,20-tetraazaporphyrin, while no products with larger number of organometallic substituents were observed. Direct coupling between ferrocenelithium and 3(2),8(7)-dibromo-2(3),7(8),12(13),17(18)-tetra-tert-butyl-5,10,15,20-tetraazaporphyrin resulted in a debromination reaction accompanied by very minor dimerization of the tetraazaporphyrin core, which was explained based on the steric properties of the parent tetraazaporphyrin. The …