Computer-aided Hydrogen Storage Materials Design: Accurate Predictions of NMR Chemical Shifts and MD Simulation of Nitrogen and Boron Containing Compounds

Under the context of the global energy crisis, hydrogen is regarded as an ideal resource of energy due to its flammable nature and environment friendliness. In recent years, one promising material, boron containing compounds were widely used as hydrogen storage media. However, to successfully design a proper boron containing materials for hydrogen storage, some powerful computational tools remain to be developed to support experimental work. NMR chemical shift can be applied for accurate structural elucidations, and the explorations of the dehydrogenation pathways for this kind of compounds can be realised by Molecular Dynamics (MD) simulations. Systematical studies via mutual cooperation between experimental and computational work could provide important insights for the design of efficient hydrogen storage materials.