Mesoscale Modeling of Kinetic Phase Behaviors in Mg-B-H (Subcontract Report)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Storage of hydrogen on board vehicles is one of the critical enabling technologies for creating hydrogenfueled transportation systems that can reduce oil dependency and mitigate the long-term effects of fossil fuels on climate change. Stakeholders in developing hydrogen infrastructure are currently focused on highpressure storage at 350 bar and 700 bar, in part because no viable solid-phase storage material has emerged. Nevertheless, solid-state materials, including high-density hydrides, remain of interest because of their unique potential to meet all DOE targets and deliver hydrogen at lower pressures and higher on-board densities. A successful solution would significantly reduce costs and ensure the economic viability of a U.S. hydrogen infrastructure. The Mg(BH4)2-MgB2 system represents a highly promising solution because of its reasonable reaction enthalpy, high intrinsic capacity, and demonstrated reversibility, yet suffers from poor reaction kinetics. This subcontract aims to deliver a phase-field model for the kinetics of the evolution of the relevant phases within the Mg-B-H system during hydrogenation and dehydrogenation. This model will be used within a broader theory, synthesis, and characterization framework to study the properties of geometry-selected nanoparticles of pristine and doped MgB2/Mg(BH4)2 with two aims: (1) understand the intrinsic limitations in (de)hydrogenation; (2) devise strategies for improving thermodynamics and kinetics through nanostructuring.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1406447
- Report Number(s):
- LLNL-SR-740520
- Country of Publication:
- United States
- Language:
- English
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