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Title: Mesoscale Modeling of Kinetic Phase Behaviors in Mg-B-H (Subcontract Report)

Abstract

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(BH 4) 2-MgB 2 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 MgB 2/Mg(BH 4) 2 with two aims: (1) understand the intrinsic limitations in (de)hydrogenation;more » (2) devise strategies for improving thermodynamics and kinetics through nanostructuring.« less

Authors:
 [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1406447
Report Number(s):
LLNL-SR-740520
DOE Contract Number:
AC52-07NA27344
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 08 HYDROGEN

Citation Formats

Yu, H., Thornton, K., and Wood, B. C. Mesoscale Modeling of Kinetic Phase Behaviors in Mg-B-H (Subcontract Report). United States: N. p., 2017. Web. doi:10.2172/1406447.
Yu, H., Thornton, K., & Wood, B. C. Mesoscale Modeling of Kinetic Phase Behaviors in Mg-B-H (Subcontract Report). United States. doi:10.2172/1406447.
Yu, H., Thornton, K., and Wood, B. C. Fri . "Mesoscale Modeling of Kinetic Phase Behaviors in Mg-B-H (Subcontract Report)". United States. doi:10.2172/1406447. https://www.osti.gov/servlets/purl/1406447.
@article{osti_1406447,
title = {Mesoscale Modeling of Kinetic Phase Behaviors in Mg-B-H (Subcontract Report)},
author = {Yu, H. and Thornton, K. and Wood, B. C.},
abstractNote = {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.},
doi = {10.2172/1406447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Oct 13 00:00:00 EDT 2017},
month = {Fri Oct 13 00:00:00 EDT 2017}
}

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