A DFT study of NaMgH₃ (001) surfaces: Lattice dynamics

Complex metal hydrides have emerged as one of the most promising solid-state hydrogen storage materials due to their high hydrogen volumetric and gravimetric storage capacities. Mg-based alloys such as NaMgH₃ are especially interesting because of their light weight and hydrogen mobility. A complete understanding of the vibrational properties, e.g., phonons and dispersion of the NaMgH₃ (001) surfaces, is still lacking. The study of surface phonons provides valuable insight into the surface structure and other phenomena specific to the surface, which can differ from the bulk. A density functional theory study addressing these issues is important to understand the relevant mechanisms that could facilitate hydrogen desorption in this material. This is an abstract of a paper presented at the 2013 AIChE Spring Meeting & 9th Global Congress on Process Safety (San Antonio, TX 4/28-5/2/2013).