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Full-Text Articles in Computational Chemistry
Nitro-Aromatic Polymers For Conversion-Style Battery Cathodic Materials, Brady P. Samuelson
Nitro-Aromatic Polymers For Conversion-Style Battery Cathodic Materials, Brady P. Samuelson
Honors Thesis
The development of organic electrode materials in rechargeable batteries has seen a resurgence in recent decades. This spike in interest is mostly due to the increased investments in renewable energy sources, grid-scale energy storage, and the rapid transition to electric vehicles. Current lithium battery cathode materials typically use some form of lithium metal oxide (specific capacity: 272 mAh g-1 which has problems with limited capacity, thermal runaway, and an unreliable supply chain. Our research group’s solution involves investigating new lightweight, organic redox groups combined with a conductive polymer backbone to serve as a possible replacement for the cathode in …
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 …
Cyclic Voltammetry Coupled With Faradic Adsorption/Desorption Processes: A Finite Element Simulation, Jia-Yao Guo, Duan Chen, Jie Zhang, Dong-Ping Zhan
Cyclic Voltammetry Coupled With Faradic Adsorption/Desorption Processes: A Finite Element Simulation, Jia-Yao Guo, Duan Chen, Jie Zhang, Dong-Ping Zhan
Journal of Electrochemistry
Heterogeneous electron transfer (HET) coupled with Faradic adsorption/desorption is the fundamental processes involved in hydrogen evolution reaction, oxygen reduction reaction, carbon dioxide reduction reaction, and methanol oxidation reaction. However, the electrochemical behaviors of HET coupled with Faradic adsorption/desorption are complicated, and difficult to get the interface reaction kinetics quantitatively. In this paper, finite element method was adopted to simulate the cyclic voltammetric behaviors of HET coupled with Faradic adsorption/desorption processes by using the Fick’s second law and Langmuir isotherm. The cyclic voltammograms when reactant or product adsorbed weakly or strongly were simulated, and they agreed well with the classical results. …
Some Electrochemical Studies On The Bionic Nereistoxin Pesticide_(Ch3)2nhch(Ch2s2o3)2nah2o, Changgeng Zhang
Some Electrochemical Studies On The Bionic Nereistoxin Pesticide_(Ch3)2nhch(Ch2s2o3)2nah2o, Changgeng Zhang
Journal of Electrochemistry
A study of cyclic voltammetric behavior of the nereistoxin pesticide known as Shachongdan is reported. The effects of scan rate, electrolyte pH, and concentration are discussed.The study shows that this electrode process is an irreversible electrode reaction. The saturate adsorption of dihydronereistoxin on the electrode is also discussed with the saturate adsorption amount of 8.2310-10 mol/cm2.