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Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage
journal contribution
posted on 2020-03-16, 19:43 authored by Brandon C. Wood, Tae Wook Heo, ShinYoung Kang, Liwen F. Wan, Sichi LiMetal
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 MaterialsAdvanced 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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Keywords
Nanoscale Metal Hydridesnanoscale materialslow-pressure hydrogen storagePredictive modelinghydrogen storage systemsoperation conditionsmicrostructural scalesurface energy penaltiessurface oxideunderstanding performancemodel materials representativenanoscale metal hydridesbeyond-ideal factorsHydrogen Storage Metal hydridesfoundational understandingIdealized Models
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