Catalytic synergy between pd nanoclusters and ligand-functionalized layered silicates for improved formic acid dehydrogenation

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dc.authorscopusidM. Hussein N. Assadi / 26040436500
dc.authorscopusidEsmail Doustkhah / 55785922800
dc.authorwosidM. Hussein N. Assadi / Q-5641-2019
dc.authorwosidEsmail Doustkhah / I-7553-2014
dc.contributor.authorDoustkhah, Esmail
dc.contributor.authorYusufoğlu, Muhammed
dc.contributor.authorEl-Hosainy, Hamza
dc.contributor.authorZarenezhad, Hamaneh
dc.contributor.authorIde, Yusuke
dc.contributor.authorGutiérrez Moreno, José Julio
dc.contributor.authorAssadi, M. Hussein N.
dc.date.accessioned2025-06-03T13:18:28Z
dc.date.available2025-06-03T13:18:28Z
dc.date.issued2024
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümü
dc.description.abstractThe synthesis and stabilization of Pd nanoclusters on a support, as well as simultaneously achieving optimal catalytic activity, remain challenging tasks. Functionalizing the support surface with specific ligands offers a promising solution, but it often requires carefully balancing trade-offs between the reaction yield and catalyst stability. Here, we used two different ligands (propylamine and propylthiol) to functionalize the layered silicate's interlayer surface for Pd nanocluster synthesis and stabilization. For dehydrogenating formic acid, Pd nanoclusters on aminopropyl groups achieved a catalytic activity similar to 27-fold higher than that of thiopropyl groups at 70 degrees C. Our density functional calculations compared the adsorption energetics and bonding characteristics of single Pd atoms and Pd13 nanoclusters on amino- and thio-functionalized silicate surfaces. Pd-N bonds were predicted to be weaker with minimal covalency, while Pd-S bonds exhibit greater covalency due to higher 4d-3p hybridization, resulting in better stability. However, Pd-13 clusters undergo severe structural deformation on thiol-functionalized surfaces, resulting in a smaller overall surface area and diminished catalytic stability.
dc.description.sponsorshipAgencia Estatal de Investigación Japan Society for the Promotion of Science Japan Science and Technology Agency European Commission
dc.identifier.citationDoustkhah, E., Yusufoğlu, M., El-Hosainy, H., Zarenezhad, H., Ide, Y., Gutiérrez Moreno, J. J., & Assadi, M. H. N. (2024). Catalytic Synergy between Pd Nanoclusters and Ligand-Functionalized Layered Silicates for Improved Formic Acid Dehydrogenation. ACS Applied Materials & Interfaces, 16(47), 64736-64744.
dc.identifier.doi10.1021/acsami.4c13770
dc.identifier.endpage64744
dc.identifier.issn1944-8244
dc.identifier.issn1944-8252
dc.identifier.issue47
dc.identifier.pmid39558541
dc.identifier.scopus2-s2.0-85209635149
dc.identifier.scopusqualityQ1
dc.identifier.startpage64736
dc.identifier.urihttp://dx.doi.org/10.1021/acsami.4c13770
dc.identifier.urihttps://hdl.handle.net/20.500.12713/7281
dc.identifier.volume16
dc.identifier.wosWOS:001360250700001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorDoustkhah, Esmail
dc.institutionauthorAssadi, M. Hussein N.
dc.institutionauthoridM. Hussein N. Assadi / 0000-0002-1559-3211
dc.institutionauthoridEsmail Doustkhah / 0000-0003-1459-1756
dc.language.isoen
dc.publisherAmerican chemical society
dc.relation.ispartofACS applied materials and interfaces
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDehydrocoupling
dc.subjectDensity Functional Calculations
dc.subjectFormic Acid Dehydrogenation
dc.subjectH2 Generation
dc.subjectPd Nanoclusters
dc.subjectSingle-Atom Catalyst
dc.titleCatalytic synergy between pd nanoclusters and ligand-functionalized layered silicates for improved formic acid dehydrogenation
dc.typeArticle

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