The present research work, First principles calculations have proven to be outstanding tools to laboratory experiments in research because they can calculate some characteristics of a modeled system that are very hard to obtain experimentally. First principles calculations (CASTUP) also offer far greater ability to control and manipulate a system, providing the modeled system reflects the real system accurately. calculations and their applications in the research of positive electrode materials were studied. An economical and novel method for synthesis of Nano porous LiFePO_4/C composite by glycine and urea assisted combustion method with fuel to oxidizer ratio Ψ =1. The average crystallite size of obtained LiFePo_4/C composite from x- ray diffraction is 40-45nm. Morphological studies were done using scanning electron microscope the structure of the surface coated carbon and the material were investigated by Raman spectroscopy. The structure of the material at the molecular size scale has been investigated by FTIR transmittance and Thermal Analysis and stoichiometry analysis for Fuel to nitrate ratio for urea and glycine and for various molarities and there balancing equations and calculation for Enthalpy of combustion and adiabatic flame temperature results were presen.
展开▼
