DFT Study For Hydrogen Storage As An Alternative Fuel Source

This thesis is about La-Functionalized Ethylene molecule for hydrogen storage. Different properties like HOMO-LUMO, Mulliken charge analysis, partial density of states have been discussed thoroughly. It has been found that ethylene molecule can adsorb two La metal atoms and then each La-atom is capable of adsorbing six hydrogen molecules giving7.34wt%of hydrogen intake. A Kubas type interaction between La and H2molecule has been found.In Ch#2we have discussed density functional theory and ab-intio molecular dynamics in detail. Ch#3deals with the hydrogen storage techniques like liquid state storage, physisorption and chemisorption. Ch#4deals with the literature review of hydrogen storage material in different high surface area materials. Ch#5we have included our investigation for La-functionalized ethylene molecule for Hydrogen storage.The paper is under review in PHYSICA E with a manuscript number PHYSE-D-13-01097...