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doctoral thesis
Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding
2023. urn:nbn:hr:166:341529
Mravak, Antonija
University of Split
Faculty of Science
Department of Physics

Cite this document

Mravak, A. (2023). Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding (Doctoral thesis). Split: University of Split, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:166:341529

Mravak, Antonija. "Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding." Doctoral thesis, University of Split, Faculty of Science, 2023. https://urn.nsk.hr/urn:nbn:hr:166:341529

Mravak, Antonija. "Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding." Doctoral thesis, University of Split, Faculty of Science, 2023. https://urn.nsk.hr/urn:nbn:hr:166:341529

Mravak, A. (2023). 'Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding', Doctoral thesis, University of Split, Faculty of Science, accessed 02 October 2024, https://urn.nsk.hr/urn:nbn:hr:166:341529

Mravak A. Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding [Doctoral thesis]. Split: University of Split, Faculty of Science; 2023 [cited 2024 October 02] Available at: https://urn.nsk.hr/urn:nbn:hr:166:341529

A. Mravak, "Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding", Doctoral thesis, University of Split, Faculty of Science, Split, 2023. Available at: https://urn.nsk.hr/urn:nbn:hr:166:341529

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Metadata
TitleDesign of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding
Title (croatian)Dizajn novih heterogenih katalizatora za obnovljivu energiju temeljen na metalnim kvantnim klasterima i okruženju
AuthorAntonija Mravak
MentorVlasta Bonačić-Koutecky (mentor)
MentorMile Dželalija (komentor)
Committee memberAnte Bilušić (predsjednik povjerenstva)
Committee memberLeandra Vranješ Markić (član povjerenstva)
Committee memberStefan Vajda https://orcid.org/0000-0002-1879-2099 (član povjerenstva)
GranterUniversity of Split
Faculty of Science
(Department of Physics)
Split
Defense date and country2023-07-19, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Physics
Biophysics and Medical Physics
Universal decimal classification
(UDC)		577 - Biochemistry. Molecular biology. Biophysics
Abstract
The thesis highlights the potential of metallic quantum clusters placed in various surroundings in the design of new classes of heterogeneous catalysts. In this context, new sustainable solutions are addressed through the design of materials for enhancement of fuel cell performance via production and storage of hydrogen as well as the elimination and utilization of carbon monoxide. In addition, catalytic systems for carbon dioxide conversion into useful products are proposed. Density functional theory (DFT) is used to predict the new catalysts by exploring a wide range of systems, providing an insight into the nature of active sites and the role of the surroundings. This is achieved through investigations of structural and electronic properties of the catalysts, as well as energetically favorable pathways leading to the desired products. The strategies for new material design are based on i) integration of a copper-based metallic center within the metal-organic framework and ligand protection of silver hydride cluster, ii) placing ligated ruthenium cluster inside the zeolite, and iii) depositing of monometallic and palladiumdoped bimetallic copper clusters on metal oxide support. The results emerging from theoretical calculations are supplemented by experimental results obtained by our collaborators, enabling fundamental understanding and control of the function of new catalysts
Abstract (croatian)
Teza ističe prednosti sustavnog uključivanja metalnih kvantnih klastera unutar različitih okruženja s ciljem dizajniranja novih klasa heterogenih katalizatora. U tom kontekstu, fokus je na novim održivim rješenjima za poboljšanje performansi gorivih članaka kroz materijale za proizvodnju i skladištenje vodika te eliminaciju i korištenje ugljikovog monoksida. Također, predlažu se katalitički sustavi za efikasnu i selektivnu pretvorbu ugljikovog dioksida u korisne produkte. Teorija funkcionala gustoće (DFT) koristi se za predviđanje novih katalizatora kroz istraživanje širokog spektra sustava kako bi se dobio uvid u prirodu aktivnih mjesta i ulogu okruženja. Ovo se postiže kroz istraživanje strukturalnih i elektronskih svojstava katalizatora kao i kroz određivanje energijski povoljnih puteva koji vode do željenih produkata. Strategije dizajna novih materijala temelje se na i) integraciji metalnog bakrenog centra unutar metalo-organske mreže i zaštiti klastera srebrovog hidrida pomoću liganada, ii) prijenosu ligandiranog rutenijevog klastera unutar zeolita te iii) odlaganju monometalnih i bimetalnih bakrenih klastera dopiranih paladijem na površinu metalnog oksida. Teorijski rezultati nadopunjeni su eksperimentalnim rezultatima naših suradnika te omogućuju fundamentalno razumijevanje i kontrolu funkcije novih katalizatora.
Keywords
Keywords (croatian)
Languageenglish
URN:NBNurn:nbn:hr:166:341529
Study programmeTitle: Postgraduate University Study of Biophysics
Study programme type: university
Study level: postgraduate
Academic / professional title: doktor/doktorica znanosti, područje prirodnih znanosti, polje fizika (doktor/doktorica znanosti, područje prirodnih znanosti, polje fizika)
Type of resourceText
Extent116 str. ; 30 cm
File originBorn digital
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2023-09-01 12:13:29