期刊
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
卷 59, 期 13, 页码 5786-5796出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.iecr.9b06617
关键词
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资金
- Hydrogen Storage Materials Advanced Research Consortium (HyMARC) of the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office [DE-AC52-07NA27344]
- DOE by Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344]
Metal hydrides are attractive for compact, low-pressure hydrogen storage, yet a foundational understanding of factors governing their thermodynamics and kinetics is still lacking. Predictive modeling from the atomic to the microstructural scale plays a critical role in addressing these gaps, particularly for nanoscale materials, which promise improved performance but are difficult to probe. Here, we summarize strategies being developed within the Hydrogen Materials-Advanced Research Consortium (HyMARC) for going beyond conventional models to incorporate more complex physics, more realistic structures, and better approximation of operation conditions in simulations of nanoscale metal hydrides. We highlight four beyond-ideal factors that influence predicted performance: (1) surface anharmonic dynamics, (2) interface and surface energy penalties, (3) mechanical stress under confinement, and (4) the presence of native surface oxide. Approaches for addressing these factors are demonstrated on model materials representative of high-capacity hydrogen storage systems, and implications for understanding performance under operating conditions are discussed.
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