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

Abstract

The objective of the proposed program 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 research program 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 nitrogen-hydrogen based borohydrides [e.g. Al(BH4)3(NH3)3]. The 2010 and 2015 FreedomCAR/DOE targets for hydrogen storage systems are very challenging, and cannot be met with existing materials. The vast majority of the work to date has delineated materials into various classes, e.g., complex and metal hydrides, chemical hydrides, and sorbents. However, very recent studies indicate that mixtures of storage materials, particularly mixtures between various classes, hold promise to achieve technological attributes that materials within an individual class cannot reach. Our project involves a systematic, rational approach to designing novel multicomponent mixtures of materials with fast hydrogenation/dehydrogenation kinetics and favorable thermodynamics using a combination of state-of-the-art scientific computing and experimentation. Wemore » will use the accurate predictive power of first-principles modeling to understand the thermodynamic and microscopic kinetic processes involved in hydrogen release and uptake and to design new material/catalyst systems with improved properties. Detailed characterization and atomic-scale catalysis experiments will elucidate the effect of dopants and nanoscale catalysts in achieving fast kinetics and reversibility. And, state-of-the-art storage experiments will give key storage attributes of the investigated reactions, validate computational predictions, and help guide and improve computational methods. In sum, our approach involves a powerful blend of: 1) H2 Storage measurements and characterization, 2) State-of-the-art computational modeling, 3) Detailed catalysis experiments, 4) In-depth automotive perspective.« less

Authors:
 [1];  [2];  [3];  [4];  [5];  [6]
+ Show Author Affiliations
  1. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
  2. Univ. of California, Los Angeles, CA (United States). Dept. of Materials Science and Engineering
  3. Northwestern Univ., Evanston, IL (United States). Dept. of Chemical and Biological Engineering
  4. Ford Scientific Research Lab., Dearborn, MI (United States)
  5. California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Chemistry and Chemical Engineering
  6. The Ohio State Univ., Columbus, OH (United States). Dept. of Chemistry and Biochemistry
Publication Date:
Research Org.:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office
Contributing Org.:
Univ. of California, Los Angeles, CA (United States); Ford Scientific Research Lab., Dearborn, MI (United States); California Inst. of Technology (CalTech), Pasadena, CA (United States); The Ohio State Univ., Columbus, OH (United States)
OSTI Identifier:
1337700
Report Number(s):
DOE-NU-18136-FINAL
DOE Contract Number:  
FG36-08GO18136
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; Hydrogen Storage; Complex Hydrides

Citation Formats

Wolverton, Christopher, Ozolins, Vidvuds, Kung, Harold H., Yang, Jun, Hwang, Sonjong, and Shore, Sheldon. Efficient Discovery of Novel Multicomponent Mixtures for Hydrogen Storage: A Combined Computational/Experimental Approach. United States: N. p., 2016. Web. doi:10.2172/1337700.
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Wolverton, Christopher, Ozolins, Vidvuds, Kung, Harold H., Yang, Jun, Hwang, Sonjong, & Shore, Sheldon. Efficient Discovery of Novel Multicomponent Mixtures for Hydrogen Storage: A Combined Computational/Experimental Approach. United States. https://doi.org/10.2172/1337700
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Wolverton, Christopher, Ozolins, Vidvuds, Kung, Harold H., Yang, Jun, Hwang, Sonjong, and Shore, Sheldon. 2016. "Efficient Discovery of Novel Multicomponent Mixtures for Hydrogen Storage: A Combined Computational/Experimental Approach". United States. https://doi.org/10.2172/1337700. https://www.osti.gov/servlets/purl/1337700.
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@article{osti_1337700,
title = {Efficient Discovery of Novel Multicomponent Mixtures for Hydrogen Storage: A Combined Computational/Experimental Approach},
author = {Wolverton, Christopher and Ozolins, Vidvuds and Kung, Harold H. and Yang, Jun and Hwang, Sonjong and Shore, Sheldon},
abstractNote = {The objective of the proposed program 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 research program 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 nitrogen-hydrogen based borohydrides [e.g. Al(BH4)3(NH3)3]. The 2010 and 2015 FreedomCAR/DOE targets for hydrogen storage systems are very challenging, and cannot be met with existing materials. The vast majority of the work to date has delineated materials into various classes, e.g., complex and metal hydrides, chemical hydrides, and sorbents. However, very recent studies indicate that mixtures of storage materials, particularly mixtures between various classes, hold promise to achieve technological attributes that materials within an individual class cannot reach. Our project involves a systematic, rational approach to designing novel multicomponent mixtures of materials with fast hydrogenation/dehydrogenation kinetics and favorable thermodynamics using a combination of state-of-the-art scientific computing and experimentation. We will use the accurate predictive power of first-principles modeling to understand the thermodynamic and microscopic kinetic processes involved in hydrogen release and uptake and to design new material/catalyst systems with improved properties. Detailed characterization and atomic-scale catalysis experiments will elucidate the effect of dopants and nanoscale catalysts in achieving fast kinetics and reversibility. And, state-of-the-art storage experiments will give key storage attributes of the investigated reactions, validate computational predictions, and help guide and improve computational methods. In sum, our approach involves a powerful blend of: 1) H2 Storage measurements and characterization, 2) State-of-the-art computational modeling, 3) Detailed catalysis experiments, 4) In-depth automotive perspective.},
doi = {10.2172/1337700},
url = {https://www.osti.gov/biblio/1337700}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Nov 28 00:00:00 EST 2016},
month = {Mon Nov 28 00:00:00 EST 2016}
}
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Technical Report:
View Technical Report (1.68 MB)
https://doi.org/10.2172/1337700
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