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Full-Text Articles in Chemistry
Photoluminescence Switching In Quantum Dots Connected With Fluorinated And Hydrogenated Photochromic Molecules, Ephraiem S. Sarabamoun, Jonathan M. Bietsch, Pramod Aryal, Amelia G. Reid, Maurice Curran, Grayson Johnson, Esther H. R. Tsai, Charles W. Machan, Guijun Wang, Joshua J. Choi
Photoluminescence Switching In Quantum Dots Connected With Fluorinated And Hydrogenated Photochromic Molecules, Ephraiem S. Sarabamoun, Jonathan M. Bietsch, Pramod Aryal, Amelia G. Reid, Maurice Curran, Grayson Johnson, Esther H. R. Tsai, Charles W. Machan, Guijun Wang, Joshua J. Choi
Chemistry & Biochemistry Faculty Publications
We investigate switching of photoluminescence (PL) from PbS quantum dots (QDs) crosslinked with two different types of photochromic diarylethene molecules, 4,4'-(1-cyclopentene-1,2-diyl)bis[5-methyl-2-thiophenecarboxylic acid] (1H) and 4,4'-(1-perfluorocyclopentene-1,2-diyl)bis[5-methyl-2-thiophenecarboxylic acid] (2F). Our results show that the QDs crosslinked with the hydrogenated molecule (1H) exhibit a greater amount of switching in photoluminescence intensity compared to QDs crosslinked with the fluorinated molecule (2F). With a combination of differential pulse voltammetry and density functional theory, we attribute the different amount of PL switching to the different energy levels between 1H and 2F molecules which result in different potential barrier …
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 …
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.