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

Fernando A. Soto, Daniela S. Mainardi

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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).

Original languageEnglish (US)
Title of host publicationAIChE 2013 - 2013 AIChE Spring Meeting and 9th Global Congress on Process Safety, Conference Proceedings
StatePublished - 2013
Event2013 AIChE Spring Meeting and 9th Global Congress on Process Safety, AIChE 2013 - San Antonio, TX, United States
Duration: Apr 28 2013May 2 2013

Publication series

NameAIChE 2013 - 2013 AIChE Spring Meeting and 9th Global Congress on Process Safety, Conference Proceedings

Conference

Conference2013 AIChE Spring Meeting and 9th Global Congress on Process Safety, AIChE 2013
Country/TerritoryUnited States
CitySan Antonio, TX
Period4/28/135/2/13

All Science Journal Classification (ASJC) codes

  • Safety, Risk, Reliability and Quality

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