Theoreticalapproach.pptVIP

HYDROGEN STORAGE IN MAGNESIUM BASED ALLOYS Why Hydrogen? It’s abundant, clean and can be derived from diverse resources. Why not Hydrogen? Common requirements for hydrogen storage High gravimetric and volumetric storage capabilities Cost Efficiency Safety Life cycle Environmental impact The density of states (DOS) X-ray absorption and emission spectra X-ray structure factors Optical properties An analysis of the electron density according to Bader’s “atoms in molecules” theory can be made Theoretical approach Theoretical approach What we can obtain using WIEN 2k? Theoretical approach Charge densities DOS Predicted values of the formation enthalpy of binary metal hydrides obtained from DFT-GGA calculations vs. experimental values * Jasmina Grbovi? Novakovi? …because reserves of fossil fuels are limited??? European economy depends on petroleum exporting countries we need to secure future individual mobility we want to reduce greenhouse gases we aspire to protect our environment by using clean forms of energy (Why) Do we need alternative fuels and energy carriers? Alternative fuel Distributed Generation Transportation Biomass Hydro Wind Solar Coal Nuclear Natural Gas Oil With Carbon Sequestration HIGH EFFICIENCY RELIABILITY ZERO/NEAR ZEROEMISSIONS Alternative fuel Problem is safe, efficient and cost-effective storage Alternative fuel Hydrogen storage Hydrogen Storage Options Mobile applications Volume of 4 kg of hydrogen compacted in different ways, with size relative to the size of the car Stationary applications Schlapbach Züttel, Nature, 15 Nov. 2001 high pressure cylinders ( up to 35MPa consumes 20% of its total energy content cryogenic storage of liquid hydrogenat low temperature (consumes nearly 30% of total energy content metal hydride, where hydrogen is chemically bound to a metallic material complex hydride metal-organic framework materials zeolites carbon fibres and nanotubes Solid-state Storage : safer and more effici