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Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.ORCID iD: 0000-0002-1000-9784
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden.. (Enheten strukturer)
2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 9, p. 6337-6346Article in journal (Refereed) Published
Abstract [en]

Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and Pd single atoms supported by doped MgO(001). By introducing B, C and N impurities into the MgO(001) surface, the interaction between the surface and the supported metal adatoms can be adjusted. Impurity atoms act as strong binding sites for Au and Pd adatoms and can help to produce highly dispersed metal particles. The reactivity of metal atoms supported by doped MgO(001), as probed by CO, is altered compared to their counterparts on pristine MgO(001). We find that Pd atoms on doped MgO(001) are less reactive than on perfect MgO(001). In contrast, Au adatoms bind CO much more strongly when placed on doped MgO(001). In the case of Au on N-doped MgO(001) we find that charge redistribution between the metal atom and impurity takes place even when not in direct contact, which enhances the interaction of Au with CO. The presented results suggest possible ways for optimizing the reactivity of oxide supported metal catalysts through impurity engineering.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2018. Vol. 20, no 9, p. 6337-6346
National Category
Physical Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-226798DOI: 10.1039/c7cp08370jISI: 000429280100034PubMedID: 29435542Scopus ID: 2-s2.0-85042770112OAI: oai:DiVA.org:kth-226798DiVA, id: diva2:1203263
Funder
Swedish Research Council, 2014-5993Carl Tryggers foundation
Note

QC 20180503

Available from: 2018-05-03 Created: 2018-05-03 Last updated: 2018-05-16Bibliographically approved

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Johansson, Börje

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