First Principles Based Simulation of Reaction-Induced Phase Transition in Hydrogen Storage and Other Materials
- Southern Illinois Univ., Carbondale, IL (United States)
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 TiAl3Hx as a precursor state for forming TiAl3 through analyzing the Ti-doped NaAlH4 and demonstrated its catalytic role for hydrogen release; (ii) Explored the possibility of forming similar complex structures with other 3d transition metals in NaAlH4 as well as the impact of such complex structures on hydrogen release/uptake; (iii) Demonstrated the role of TiAl3 in hydriding process; (iv) Predicted a new phase of NaAlH4 that links to Na3AlH6 using first-principles metadynamics; (v) Examined support effect on hydrogen release from supported/encapsulated NaAlH4; and (vi) Expanded research scope beyond hydrogen storage. The success of our research is documented by the peer-reviewed publications.
- Research Organization:
- Southern Illinois University Carbondale, Carbondale, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- FG02-05ER46231
- OSTI ID:
- 1209677
- Report Number(s):
- Fianl Report DOE-SIU-46231
- Country of Publication:
- United States
- Language:
- English
Similar Records
Identifying the Role of Dynamic Surface Hydroxides in the Dehydrogenation of Ti-Doped NaAlH4
Hydrogen storage in sodium aluminum hydride.