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dc.contributor.authorYin, Qiang
dc.contributor.authorMa, Fang
dc.contributor.authorZhou, Yan
dc.contributor.authorSui, Zhi-Jun
dc.contributor.authorZhou, Xing-Gui
dc.contributor.authorChen, De
dc.contributor.authorZhu, Yi-An
dc.date.accessioned2020-02-05T11:17:10Z
dc.date.available2020-02-05T11:17:10Z
dc.date.created2019-12-31T14:29:47Z
dc.date.issued2019
dc.identifier.citationJournal of Physical Chemistry C. 2019, 123 (30), 18417-18424.nb_NO
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11250/2639781
dc.description.abstractDispersing isolated active metal atoms onto the surface of “inert” metal nanoparticles proves to be particularly effective in improving the catalytic performance of bimetallic catalysts. In this contribution, a quantity called average segregation energy (SE) is proposed to predict with reasonable accuracy the structural stability of single-atom alloy (SAA) clusters of late transition metals. By formulating an expression for this energy on the basis of Friedel’s d-band model and under the tight-binding approximation, d-band filling is found to play a major role in determining the segregation behavior of all late transition metals. On the other hand, magnetism and electron correlation would greatly enhance the ability of 3d transition metals to segregate to the alloy surface, which can be explained by an improved model that includes both perturbations. Furthermore, by using the average SEs, the effect of geometrical strain is differentiated from the electronic and magnetic contributions, which, in contrast, may help to stabilize 3d transition metals in the core region by minimizing the lattice mismatch. Finally, we demonstrate that the size-dependent segregation preference has its origin in the size dependence of the electronic and structural properties of SAA clusters.nb_NO
dc.language.isoengnb_NO
dc.publisherAmerican Chemical Societynb_NO
dc.titleSize-Dependent Segregation Preference in Single-Atom Alloys of Late Transition Metals: Effects of Magnetism, Electron Correlation, and Geometrical Strainnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber18417-18424nb_NO
dc.source.volume123nb_NO
dc.source.journalJournal of Physical Chemistry Cnb_NO
dc.source.issue30nb_NO
dc.identifier.doi10.1021/acs.jpcc.9b03946
dc.identifier.cristin1764562
dc.description.localcodeLocked until 5.7.2020 due to copyright restrictions. This document is the Accepted Manuscript version of a Published Work that appeared in final form in [JournalTitle], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.9b03946nb_NO
cristin.unitcode194,66,30,0
cristin.unitnameInstitutt for kjemisk prosessteknologi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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