Searching for Mixed Octahedral-Tetrahedral Interstitial Hydrogen Occupation in Pd-Ti Sublattices: A Computational Study
With hydrogen conversion and storage technologies promising a revolution in the energy industry if volumetric energy density is increased, the loading of hydrogen to high concentrations in metal lattices has become of special interest. Here we use Projector Augmented-wave density functional theory m...
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| Format: | Thesis |
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Massachusetts Institute of Technology
2025
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| Online Access: | https://hdl.handle.net/1721.1/158313 |