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Title: First Principles Based Simulation of Reaction-Induced Phase Transition in Hydrogen Storage and Other Materials

This major part of this proposal is simulating hydrogen interactions in the complex metal hydrides. Over the period of DOE BES support, key achievements include (i) Predicted TiAl 3Hx as a precursor state for forming TiAl 3 through analyzing the Ti-doped NaAlH 4 and demonstrated its catalytic role for hydrogen release; (ii) Explored the possibility of forming similar complex structures with other 3d transition metals in NaAlH 4 as well as the impact of such complex structures on hydrogen release/uptake; (iii) Demonstrated the role of TiAl 3 in hydriding process; (iv) Predicted a new phase of NaAlH 4 that links to Na3AlH6 using first-principles metadynamics; (v) Examined support effect on hydrogen release from supported/encapsulated NaAlH 4; and (vi) Expanded research scope beyond hydrogen storage. The success of our research is documented by the peer-reviewed publications.
  1. Southern Illinois Univ., Carbondale, IL (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Fianl Report DOE-SIU-46231
DOE Contract Number:
Resource Type:
Technical Report
Research Org:
Southern Illinois University Carbondale, Carbondale, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States