dc.contributor.author | Skjelbred, Kristin Marie | |
dc.contributor.author | Åstrand, Per-Olof | |
dc.contributor.author | Støvneng, Jon Andreas | |
dc.contributor.author | Andersson, Stefan | |
dc.date.accessioned | 2018-02-23T07:58:59Z | |
dc.date.available | 2018-02-23T07:58:59Z | |
dc.date.created | 2016-01-10T10:40:58Z | |
dc.date.issued | 2015 | |
dc.identifier.issn | 0094-243X | |
dc.identifier.uri | http://hdl.handle.net/11250/2486607 | |
dc.description.abstract | A computational method for Cr2O3 and Cr3C2 has been established based on a systematic investigation of functionals, basis sets and corrections for dispersion, self-interaction and relativistic effects. The suggested method comprises of the PBE functional with Grimme’s dispersion correction, the TZ2P basis set with a frozen core of up to 2p for chromium and 1s for oxygen and carbon, and with the zeroth-order regular approximation for relativistic effects, and is in good agreement with experimental results for both bulk crystals and surface structures. Self-interactions have been corrected for by the DFT+U approach, but it still gives band gaps significantly different from the experimental band gap. We have also calculated the adsorption energy of methane on a chromium terminated (0001) Cr2O3 surface, and the significance of dispersion and self-interaction corrections for the adsorption of methane on Cr2O3 was found to be substantial. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | AIP Publishing | nb_NO |
dc.title | Surface and bulk properties of chromium oxide: Implications for reduction by methane | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | acceptedVersion | nb_NO |
dc.source.volume | 1702:090061 | nb_NO |
dc.source.journal | AIP Conference Proceedings | nb_NO |
dc.identifier.doi | 10.1063/1.4938869 | |
dc.identifier.cristin | 1309226 | |
dc.relation.project | Norges forskningsråd: 233825 | nb_NO |
dc.relation.project | Notur/NorStore: nn2920k | nb_NO |
dc.description.localcode | This is the authors’ accepted and refereed manuscript to the article. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in AIP Conference Proceedings and may be found at http://aip.scitation.org/doi/pdf/10.1063/1.4938869 | nb_NO |
cristin.unitcode | 194,66,25,0 | |
cristin.unitcode | 194,66,20,0 | |
cristin.unitname | Institutt for kjemi | |
cristin.unitname | Institutt for fysikk | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |