Surface and Particle-Size Effects on Hydrogen Desorption from Catalyst-Doped MgH2
dc.contributor.author | Reich, J. | |
dc.contributor.author | Wang, Lin-Lin | |
dc.contributor.author | Johnson, Duane | |
dc.contributor.department | Ames National Laboratory | |
dc.date | 2018-02-17T00:42:30.000 | |
dc.date.accessioned | 2020-06-29T23:26:32Z | |
dc.date.available | 2020-06-29T23:26:32Z | |
dc.date.copyright | Sun Jan 01 00:00:00 UTC 2012 | |
dc.date.issued | 2012-01-01 | |
dc.description.abstract | <p>With their high capacity, light-metal hydrides like MgH2 remain under scrutiny as reversible H-storage materials, especially to develop control of H-desorption properties by decreasing size (ball-milling) and/or adding catalysts. By employing density functional theory and simulated annealing, we study initial H2 desorption from semi-infinite stepped rutile (110) surface and Mg31H62 nanoclusters, with(out) transition-metal catalyst dopants (Ti or Fe). While Mg31H62structures are disordered (amorphous), the semi-infinite surfaces and nanoclusters have similar single, double, and triple H-to-metal bond configurations that yield similar H-desorption energies. Hence, there is <em>no</em> size effect on desorption energetics with reduction in sample size, but dopants do reduce the H-desorption energy. All desorption energies are endothermic, in contrast to a recent report.</p> | |
dc.description.comments | <p>Reprinted with permission from <em>J. Phys. Chem. C</em>, <strong>2012</strong>, <em>116</em> (38), pp. 20315–20320, doi:<a href="http://dx.doi.org/10.1021/jp304059c" target="_blank">10.1021/jp304059c</a>. Copyright 2012 American Chemical Society.</p> | |
dc.format.mimetype | application/pdf | |
dc.identifier | archive/lib.dr.iastate.edu/ameslab_pubs/287/ | |
dc.identifier.articleid | 1289 | |
dc.identifier.contextkey | 7577690 | |
dc.identifier.s3bucket | isulib-bepress-aws-west | |
dc.identifier.submissionpath | ameslab_pubs/287 | |
dc.identifier.uri | https://dr.lib.iastate.edu/handle/20.500.12876/7842 | |
dc.language.iso | en | |
dc.source.bitstream | archive/lib.dr.iastate.edu/ameslab_pubs/287/0-2012_Reich_SurfaceParticlesize_License.pdf|||Fri Jan 14 23:11:52 UTC 2022 | |
dc.source.bitstream | archive/lib.dr.iastate.edu/ameslab_pubs/287/2012_Reich_SurfaceParticlesize.pdf|||Fri Jan 14 23:11:53 UTC 2022 | |
dc.source.uri | 10.1021/jp304059c | |
dc.subject.disciplines | Condensed Matter Physics | |
dc.subject.disciplines | Materials Science and Engineering | |
dc.subject.disciplines | Physical Chemistry | |
dc.subject.keywords | Materials Science and Engineering | |
dc.supplemental.bitstream | 2012_Reich_SurfaceParticlesize_License.pdf | |
dc.title | Surface and Particle-Size Effects on Hydrogen Desorption from Catalyst-Doped MgH2 | |
dc.type | article | |
dc.type.genre | article | |
dspace.entity.type | Publication | |
relation.isAuthorOfPublication | ed24845f-863f-4613-9f76-130602a21b4a | |
relation.isOrgUnitOfPublication | 25913818-6714-4be5-89a6-f70c8facdf7e |
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