Show simple item record

dc.contributor.author
Wang, Xing
dc.contributor.author
Beck, Arik
dc.contributor.author
van Bokhoven, Jeroen A.
dc.contributor.author
Palagin, Dennis
dc.date.accessioned
2021-03-17T09:48:44Z
dc.date.available
2021-03-14T05:18:55Z
dc.date.available
2021-03-17T09:48:44Z
dc.date.issued
2021-02-21
dc.identifier.issn
2050-7488
dc.identifier.issn
2050-7496
dc.identifier.other
10.1039/d0ta11650e
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/474281
dc.identifier.doi
10.3929/ethz-b-000474281
dc.description.abstract
The metal–support interaction plays a critical role in heterogeneous catalysis. Under reducing conditions, oxidic supports may interact with supported metal particles, by either forming an oxide overlayer or an alloy. The structure of both the support and the nanoparticle, as well as of the interface itself, changes in response to varying environmental conditions. Here, we present a fully ab initio approach to predict the structures and energetics of such systems for a range of transition metals (Me = Cu, Ru, Pd, Ag, Rh, Os, Ir, Pt, Au) supported on titania surfaces as a function of gas atmosphere composition. The competing formation of a monolayer comprising fully oxidized titania (TiO2), its reduced forms (Ti2O3, TiO), and the Ti–Me surface alloy, is investigated. The stability of each of these phases is found to be very sensitive to the environmental conditions and the supported metal. Encapsulation of metal, also known as classical strong metal–support interaction (SMSI), was predicted by thermodynamic driving force analysis. We show that a simple parameter, the Ti–Me alloy formation energy, is a good descriptor for the strength of the interaction between metal substrates and reduced titania monolayers and has predictive power towards the conditions under which an overlayer is stable. The presented thermochemical data and phase diagram analysis can be used to identify the structure and stability of supported metal catalysts under realistic conditions.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
Royal Society of Chemistry
en_US
dc.rights.uri
http://creativecommons.org/licenses/by-nc/3.0/
dc.title
Thermodynamic insights into strong metal–support interaction of transition metal nanoparticles on titania: simple descriptors for complex chemistry
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution-NonCommercial 3.0 Unported
dc.date.published
2021-01-13
ethz.journal.title
Journal of Materials Chemistry A
ethz.journal.volume
9
en_US
ethz.journal.issue
7
en_US
ethz.journal.abbreviated
J. Mater. Chem. A
ethz.pages.start
4044
en_US
ethz.pages.end
4054
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Cambridge
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02516 - Inst. f. Chemie- und Bioingenieurwiss. / Inst. Chemical and Bioengineering::03746 - Van Bokhoven, Jeroen A. / Van Bokhoven, Jeroen A.
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02516 - Inst. f. Chemie- und Bioingenieurwiss. / Inst. Chemical and Bioengineering::03746 - Van Bokhoven, Jeroen A. / Van Bokhoven, Jeroen A.
ethz.date.deposited
2021-03-14T05:19:10Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2021-03-17T09:48:56Z
ethz.rosetta.lastUpdated
2022-03-29T05:49:42Z
ethz.rosetta.versionExported
true
ethz.COinS
ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.atitle=Thermodynamic%20insights%20into%20strong%20metal%E2%80%93support%20interaction%20of%20transition%20metal%20nanoparticles%20on%20titania:%20simple%20descriptors%20for%20c&rft.jtitle=Journal%20of%20Materials%20Chemistry%20A&rft.date=2021-02-21&rft.volume=9&rft.issue=7&rft.spage=4044&rft.epage=4054&rft.issn=2050-7488&2050-7496&rft.au=Wang,%20Xing&Beck,%20Arik&van%20Bokhoven,%20Jeroen%20A.&Palagin,%20Dennis&rft.genre=article&rft_id=info:doi/10.1039/d0ta11650e&
 Search print copy at ETH Library

Files in this item

Thumbnail

Publication type

Show simple item record