dc.contributor.author | Du, AJ | |
dc.contributor.author | Smith, Sean C | |
dc.contributor.author | Yao, XD | |
dc.contributor.author | Lu, GQ | |
dc.date.accessioned | 2017-05-03T15:45:03Z | |
dc.date.available | 2017-05-03T15:45:03Z | |
dc.date.issued | 2006 | |
dc.date.modified | 2013-12-12T03:17:24Z | |
dc.identifier.issn | 1520-6106 | |
dc.identifier.doi | 10.1021/jp063286o | |
dc.identifier.uri | http://hdl.handle.net/10072/54882 | |
dc.description.abstract | Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H-2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H-2 molecules, respectively). Additionally, a molecular adsorption state of H-2 above the Ti atom is observed for the first time and is attributed to the polarization of the H-2 molecule by the Ti cation. Our results parallel recent findings for H-2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces. | |
dc.description.peerreviewed | Yes | |
dc.description.publicationstatus | Yes | |
dc.language | English | |
dc.language.iso | eng | |
dc.publisher | American Chemical Society | |
dc.publisher.place | United States | |
dc.relation.ispartofstudentpublication | N | |
dc.relation.ispartofpagefrom | 21747 | |
dc.relation.ispartofpageto | 21750 | |
dc.relation.ispartofissue | 43 | |
dc.relation.ispartofjournal | The Journal of Physical Chemistry B | |
dc.relation.ispartofvolume | 110 | |
dc.rights.retention | Y | |
dc.subject.fieldofresearch | Physical sciences | |
dc.subject.fieldofresearch | Chemical sciences | |
dc.subject.fieldofresearch | Solid state chemistry | |
dc.subject.fieldofresearch | Physical properties of materials | |
dc.subject.fieldofresearch | Other environmental sciences not elsewhere classified | |
dc.subject.fieldofresearch | Engineering | |
dc.subject.fieldofresearchcode | 51 | |
dc.subject.fieldofresearchcode | 34 | |
dc.subject.fieldofresearchcode | 340210 | |
dc.subject.fieldofresearchcode | 340305 | |
dc.subject.fieldofresearchcode | 419999 | |
dc.subject.fieldofresearchcode | 40 | |
dc.title | First-Principle Study of Adsorption of Hydrogen on Ti-Doped Mg(0001) Surface | |
dc.type | Journal article | |
dc.type.description | C1 - Articles | |
dc.type.code | C - Journal Articles | |
gro.rights.copyright | Self-archiving of the author-manuscript version is not yet supported by this journal. Please refer to the journal link for access to the definitive, published version or contact the author[s] for more information. | |
gro.date.issued | 2006 | |
gro.hasfulltext | No Full Text | |
gro.griffith.author | Yao, Xiangdong | |