dc.contributor.author
Eltayeb, Salma
dc.contributor.author
Carroll, L. L.
dc.contributor.author
Correa-Hoyos, John Michael
dc.contributor.author
Feldt, Christoph D.
dc.contributor.author
Switon, Benjamin
dc.contributor.author
Riedel, Wiebke
dc.contributor.author
Moskaleva, L. V.
dc.contributor.author
Risse, Thomas
dc.date.accessioned
2025-02-07T11:53:52Z
dc.date.available
2025-02-07T11:53:52Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/46523
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-46237
dc.description.abstract
Since water is both a product and a common reactant impurity in the (partial) methanol oxidation to methyl formate (MeFo) on gold, its effect on the isothermal selectivity to methyl formate was investigated under well-defined single-collision conditions employing pulsed molecular beam experiments and in situ IRAS measurements. Both a flat Au(111) and a stepped Au(332) surface were used as model catalysts to elucidate how water affects the reactivity of low-coordinated step sites as compared to (111) terrace sites employing a range of reaction conditions. The interactions of water with methanol/methoxy as well as with oxygen species are addressed. Theoretical calculations, including static DFT and ab initio molecular dynamics (AIMD) simulations, are employed to enhance the microscopic understanding of water-induced changes in the oxygen species and overoxidation reactivity on gold, which are essential for the selectivity. The results provide not only information on conditions that mitigate the generally negative effect of water on methyl formate formation but also atomic-level insights into water-induced changes in the complex reaction network that governs the reactivity in applied gold catalysts, such as nanoporous gold.
en
dc.format.extent
16 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.title
Unraveling the Role of Water in Isothermal Methanol Partial Oxidation to Methyl Formate on Gold: A Combined Experimental and Computational Study
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.doi
10.1021/acs.jpcc.4c05968
dcterms.bibliographicCitation.journaltitle
The Journal of Physical Chemistry C
dcterms.bibliographicCitation.number
3
dcterms.bibliographicCitation.pagestart
1611
dcterms.bibliographicCitation.pageend
1626
dcterms.bibliographicCitation.volume
129
dcterms.bibliographicCitation.url
https://doi.org/10.1021/acs.jpcc.4c05968
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation.other
Institut für Chemie und Biochemie

refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
1932-7455
refubium.resourceType.provider
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