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• W2189530323 abstract "Acknowledgements Summary and What Else? Electronic Structure Determination of Charge Transfer within Electrolyte Solutions Pierce Wisdom, Steve W. Rick University of New Orleans Data regarding the basic chemical and physical characteristics of supercapacitors is sought for in attempts to improve capacitor function and energy storage. Using ab initio calculations, we have computed amounts of charge transfer occurring in Electric Double Layer Capacitors utilizing Carbon Nanotube Forests filled with a propylene carbonate (PC) tetraethylammoniumtetrafluorborate solution (TEABF4 -). Analysis of charge transfer taking place between pairs of particles present in the solution (PC and BF4 -, TEA+ and BF4 -) is the focus of this research. Charge transfer was calculated employing a range of theory regarding electron density (DFT, MP2, and HF/SCF) for gas-phase-minimum-energy structures of the pairs. The computations show small amounts of charge transfer (on the order of 0.01e and 0.1e depending upon the computational method), which reduces as the molecules are separated. This work will help in the design and understanding of electrolyte solutions used not only in double layer capacitors, but in other devices as well, including batteries. The diminishing supply of fossil fuels, increased energy consumption, and increased green house gas emissions have stressed the need for clean, efficient, and renewable energy sources. Many renewable energy sources are intermittent (solar and wind) and require effective energy storage.1 High energy density and high power density electrical-energy-storage devices (such as batteries, fuel cells, and supercapacitors) are a solution. In particular, supercapacitors are of interest for boasting a high energy density—relative to regular capacitors—while retaining capacitor advantages: incredibly longer life cycles and higher power output. Though progress has been made in the development of EDLCs using a PC-TEABF4 solution, several basic physicalchemical properties of the device have not been characterized at a molecular level.1 The goal of this research is to understand the role of the electrolyte solution present in these capacitors. Specifically, this research looks at charge transfer between the molecules of the solution. Charge transfer can be described as the shifting of small amounts of electron density in nonbonded interactions. This results in ionic charges that deviate from integer values and that affect short-range interactions through the relocation of charge. Charge transfer terms have been reported as accounting for as much as 20% of total interaction energy. Therefore, charge transfer has significant implications for solvation, and EDLCs or any device using an electrolytic solution.2 Introduction/Background • Molecular structures were loaded into NWChem—an ab initio computational software package—where quantum mechanical calculations determined the electron density of the system using several theories: • Hartree-Fock (HF) • second order Moller-Plesset perturbation theory (MP2) • Density Functional Theory (DFT). Once in possession of the electron density, Electrostatic Potential (ESP) and Atoms in Molecules (AIM) methods were employed to determine the amount of electron density distributed to each atom. • BF4 atomic charges (as distributed by ESP and AIM) were summed. Then the absolute value of the difference between the “actual” charge (-1) and the ESP or AIM calculated charge was taken to determine how much charge shifted to or away from the BF4 -. (see Figure D) • Refinement of electron density box—”dplot”. This refinement allowed for more accurate calculations. • Each pair was separated along a central axis, analyzing charge transfer as a function of distance at select intervals, until charge transfer became minimal. Methods 0 0.02 0.04 0.06 0.08 0.1 0.12 0.14 SCF: AIM Charge SCF: ESP Charge DFT (b3lyp) AIM Charge DFT (b3lyp): ESP Charge DFT (pbe96): AIM Charge DFT (pbe96): ESP Charge MP2: AIM Charge MP2: ESP Charge Charge Transfer (e) ESP vs. AIM Charge Transfer The Focus • Charge Transfer Between: • TEA+ and BF4 neutral net charge • PC and BF4 net charge of -1" @default.
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• W2189530323 date "2009-01-01" @default.
• W2189530323 modified "2023-09-27" @default.
• W2189530323 title "Electronic Structure Determination of Charge Transfer within Electrolyte Solutions" @default.
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