Meng, ShengKaxiras, EfthimiosZhang, Zhenyu2019-09-202007Meng, Sheng, Efthimios Kaxiras, and Zhenyu Zhang. 2007. “Metal−Diboride Nanotubes as High-Capacity Hydrogen Storage Media.” Nano Letters 7 (3): 663–67. https://doi.org/10.1021/nl062692g.1530-69841530-6992http://nrs.harvard.edu/urn-3:HUL.InstRepos:41384050We investigate the potential for hydrogen storage of a new class of nanomaterials, metal-diboride nanotubes. These materials have the merits of a high density of binding sites on the tubular surfaces without the adverse effects of metal clustering. Using the TiB(2) (8,0) and (5,5) nanotubes as prototype examples, we show through first-principles calculations that each Ti atom can host two intact H(2) units, leading to a retrievable hydrogen storage capacity of 5.5 wt %. Most strikingly, the binding energies fall in the desirable range of 0.2-0.6 eV per H(2) molecule, endowing these structures with the potential for room-temperature, near-ambient-pressure applications.en-USJournal Article2019-09-2010.1021/nl062692g