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Computational Design of Materials for Hydrogen Storage


EMSL Project ID
9601

Abstract

We will carry out a series of theoretical calculations related to the storage of hydrogen in condensed matter for mobile applications. The principal goals of the study are to:



A. Identify materials that can meet DOEs targets for hydrogen storage in vehicles, in particular high weight percent of hydrogen and fast enough loading/unloading of hydrogen gas;

B. Gain an understanding of the physical and chemical properties that are required for efficient condensed matter storage of hydrogen, such as fast enough diffusion and appropriate hydrogen binding energy;

C. Provide insight and suggestions for experimental studies on hydrogen storage materials.



A variety of materials will be studied, both known materials undergoing active research today as well as new materials that have not yet been made. The following groups of materials will, in particular, be studied:


1. Alanates, in particular sodium alanate, the most efficient reversible hydrogen storage material known at present;
2. Hydrides of magnesium based alloys;

3. Sodium borohydride;

4. Boron/nitrogen and aluminum/nitrogen hydrides;

5. Methanol/metaloxide systems.



A wide range of theoretical techniques will be applied on finite as well as periodic representations of the materials. Systematic comparison will be made between various techniques to establish the required level of theory. The binding energy of hydrogen in a wide range of materials will be evaluated to predict the hydrogen content and release temperature of hydrogen gas. A particularly challenging part of the project is the identification of the various diffusion paths both for hydrogen as well as other atoms in order to predict diffusion rates and, thereby, the rate of loading and unloading of the hydrogen. Long time scale simulations will be used to predict the time evolution of the systems. Since unloading of the hydrogen can in some cases involve simultaneous phase separation and corresponding regeneration of the material upon loading, this is a complex problem which will require a team of workers with complementary skills and large computational resources.

Project Details

Project type
Capability Research
Start Date
2005-10-01
End Date
2008-10-05
Status
Closed

Team

Principal Investigator

Hannes Jonsson
Institution
University of Iceland

Team Members

Alexander Abramov
Institution
University of Iceland

Anton Nikitin
Institution
Stanford Linear Accelerator Center

Russell McKinlay
Institution
Heriot-Watt University

Alexander Whiteside
Institution
Heriot-Watt University

Christopher Mundy
Institution
Pacific Northwest National Laboratory

Minh Nguyen
Institution
University of Alabama

Myrna Hernandez Matus
Institution
University of Alabama

Christopher Strickland
Institution
Washington State University

Sa Li
Institution
Virginia Commonwealth University

Jacob Batson
Institution
University of Alabama

Daniel Grant
Institution
University of Alabama

Qiang Sun
Institution
Virginia Commonwealth University

Qian Wang
Institution
Virginia Commonwealth University

William Stier
Institution
University of Washington

Purusottam Jena
Institution
Virginia Commonwealth University

Rafal Bachorz
Institution
Universitaet Karlsruhe

John Jaffe
Institution
Pacific Northwest National Laboratory

Maciej Gutowski
Institution
Heriot-Watt University

Liney Arnadottir
Institution
Oregon State University

Andri Arnaldsson
Institution
University of Washington

Kiran Boggavarapu
Institution
Virginia Commonwealth University

Gregory Schenter
Institution
Pacific Northwest National Laboratory

David Dixon
Institution
University of Alabama

Shawn Kathmann
Institution
Pacific Northwest National Laboratory

Graeme Henkelman
Institution
University of Texas at Austin

Kiril Tsemekhman
Institution
University of Washington

Zhiyong Zhang
Institution
Stanford University

Jun Li
Institution
Tsinghua University

P. Hay
Institution
Los Alamos National Laboratory

Neil Henson
Institution
Los Alamos National Laboratory

Related Publications

Arnadottir L, EM Stuve, and H Jonsson. 2010. "Adsorption of Water Monomer and Clusters on Platinum(111) Terrace and Related Steps and Kinks I. Configurations, Energies, and Hydrogen Bonding." Surface Science 604(21-22):1978-1986. doi:10.1016/j.susc.2010.08.007
Arnadottir L, EM Stuve, and H Jonsson. 2012. "Adsorption of Water Monomer and Clusters on Platinum(111) Terrace and Related Steps and Kinks II. Surface Diffusion." Surface Science 606(3-4):233-238. doi:10.1016/j.susc.2011.09.024
Arnadottir L, EM Stuve, and H Jonsson. 2012. "The Effect of Coadsorbed Water on the Stability, Con?guration and Interconversion of Formyl (HCO) and Hydroxymethylidyne (COH) on Platinum (1 1 1)." Chemical Physics Letters 541:32-38. doi:10.1016/j.cplett.2012.05.024
Hatch L.E., A. Rivas-Ubach, C.N. Jen, M.S. Lipton, A.H. Goldstein, and K. Barsanti. 2018. "Measurements of I/SVOCs in biomass-burning smoke using solid-phase extraction disks and two-dimensional gas chromatography." Atmospheric Chemistry and Physics 18, no. 24:17801-17817. PNNL-SA-137577. doi:10.5194/acp-18-17801-2018
Hatch L.E., A. Rivas-Ubach, C.N. Jen, M.S. Lipton, A.H. Goldstein, and K. Barsanti. 2018. "Measurements of I/SVOCs in biomass-burning smoke using solid-phase extraction disks and two-dimensional gas chromatography." Atmospheric Chemistry and Physics 18, no. 24:17801-17817. PNNL-SA-137577. doi:10.5194/acp-18-17801-2018
Lindsay Hatch, Yina Liu, Albert Rivas Ubach, Jared Shaw, Mary Lipton, Kelley Barsanti, Advanced characterization of semivolatile compounds emitted from biomass burning. American Geophysical Union Fall Meeting; New Orleans, LA; December 11-15, 2017; Platform Presentation.
Matus MH, K Anderson, DM Camaioni, T Autrey, and DA Dixon. 2007. "Reliable Predictions of the Thermochemistry of Boron-Nitrogen Hydrogen Storage Compounds: BxNxHy, x=2,3 ." Journal of Physical Chemistry A 111(20):4411-4421.
Nguyen MT, V Nguyen, MH Matus, G Gopakumar, and DA Dixon. 2007. "Molecular Mechanism for H₂ Release from BH₃NH₃, Including the Catalytic Role of the Lewis Acid BH₃." Journal of Physical Chemistry A 111(4):679-690.
Nguyen V, MH Matus, DJ Grant, MT Nguyen, and DA Dixon. 2007. "Computational Study of the Release of H₂ from Ammonia Borane Dimer (BH₃NH₃)₂ and Its Ion Pair Isomers." Journal of Physical Chemistry A 111(36):8844-8856.
Nguyen V, MH Matus, MT Nguyen, and DA Dixon. 2007. "Ammonia Triborane: Theoretical Study of the Mechanism of Hydrogen Release." Journal of Physical Chemistry C 111(26):9603-9613.