Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage

Wood, Brandon C.; Heo, Tae Wook; Kang, ShinYoung; Wan, Liwen F.; Li, Sichi

doi:10.1021/acs.iecr.9b06617

Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage

Journal Article · Tue Feb 25 00:00:00 EST 2020 · Industrial and Engineering Chemistry Research

DOI:https://doi.org/10.1021/acs.iecr.9b06617· OSTI ID:1646567

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Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Materials Science Division and Lab. for Energy Applications of the Future (LEAF)

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. In this paper, 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Fuel Cell Technologies Office

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1646567

Report Number(s):: LLNL-JRNL--798518; 1000948

Journal Information:: Industrial and Engineering Chemistry Research, Journal Name: Industrial and Engineering Chemistry Research Journal Issue: 13 Vol. 59; ISSN 0888-5885

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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