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Surface segregation energies in low-index open surfaces of bimetallic transition metal alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2009 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 603, no 1, 91-96 p.Article in journal (Refereed) Published
Abstract [en]

We present a database of 24 x 24 segregation energies of single transition metal impurities in low-index Surfaces of transition metal hosts, calculated using the localized self-consistent Green's function (LSGF) method, in combination with the atomic sphere approximation including a multipole correction to the electrostatic potential and energy. The surface energies of {1 0 0} facets for fcc and bcc transition ill eta Is, and the more stable of the two {1 0 (1) over bar 0} facets of hcp transition metals are also Calculated and compared with available theoretical results. Insights derived Should be useful for determining the nature of active sites in a variety of catalytic reactions employing bimetallic catalysts.

Place, publisher, year, edition, pages
2009. Vol. 603, no 1, 91-96 p.
Keyword [en]
Surface segregation energy, Impurity calculation, Density functional, theory, Green's function technique, Transition metals, Open facets, core-level shifts, electronic-structure, ab-initio, monte-carlo, ni, alloys, cu, energetics, 1st-principles, representation, nanoparticles
URN: urn:nbn:se:kth:diva-18135DOI: 10.1016/j.susc.2008.10.029ISI: 000262828000017ScopusID: 2-s2.0-58049185115OAI: diva2:336181
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-13Bibliographically approved

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Ruban, Andrei V.
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