Efficient Discovery of Novel Multicomponent Mixtures for Hydrogen Storage: A Combined Computational/Experimental Approach | Zendy

Christopher Wolverton | Zendy; Vidvuds Ozoliņš | Zendy; Harold H. Kung | Zendy; Jun Yang | Zendy; SonJong Hwang | Zendy; Sheldon G. Shore | Zendy

Open Access

Efficient Discovery of Novel Multicomponent Mixtures for Hydrogen Storage: A Combined Computational/Experimental Approach

Author(s) -

Christopher Wolverton,

Vidvuds Ozoliņš,

Harold H. Kung,

Jun Yang,

SonJong Hwang,

Sheldon G. Shore

Publication year - 2016

Publication title -

osti oai (u.s. department of energy office of scientific and technical information)

Language(s) - English

Resource type - Reports

DOI - 10.2172/1337700

Subject(s) - hydrogen storage , dehydrogenation , catalysis , hydrogen , characterization (materials science) , kinetics , thermodynamics , chemistry , work (physics) , materials science , process engineering , nanotechnology , organic chemistry , physics , engineering , quantum mechanics

The objective of this project is to discover novel mixed hydrides for hydrogen storage, which enable the DOE 2010 system-level goals. Our goal is to find a material that desorbs 8.5 wt% H2 or more at temperatures below 85°C. The project will combine first-principles calculations of reaction thermodynamics and kinetics with material and catalyst synthesis, testing, and characterization. We will combine materials from distinct categories (e.g., chemical and complex hydrides) to form novel multicomponent reactions. Systems to be studied include mixtures of complex hydrides and chemical hydrides (e.g. LiNH2+NH3BH3) and nitrogenhydrogen based borohydrides (e.g. Al(BH4)3 (NH3)3).

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