Integrated Design Of Novel Hydrogen And Ammonia Storage Systems

The lack of suitable means of storing hydrogen for use in the transport sector is generally viewed as a primary showstopper for a hydrogen economy. Recent developments within solid state hydrogen storage in complex hydrides and metal ammines have sparked new hope of a long term solution, but as of now, no materials fulfill all the DoE targets for onboard storage [1]. A detailed physical understanding of the ab-/desorption processes and the role of the essential catalytic additives is an essential prerequisite for the development of new optimized hydrogen storage systems. Here, we illustrate the potential of utilizing the synergy of combining state-of-the-art in theoretical methods and experimental techniques in the analysis and design of materials for hydrogen storage. Recent advances in computer hard- and software has made it possible to treat many of the essential problems in such materials, i.e. structural stability, hydrogen dissociation and diffusion, with high accuracy methods like density functional theory. We rely on such results to guide our synthesis of new materials, and to interpret our experimental results from, e.g. time dependant in situ x-ray diffraction, synchrotron/neutron experiments, and advanced materials testing. Through a continuous feed-back optimization loop between theory and experiments, the obtained nano-scale insight is used to expedite the design and development of novel materials for hydrogen storage.