Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding

Mravak, Antonija

prikaz prve stranice dokumenta Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding

Download
PDF 92.74 MB

doctoral thesis

Design of new heterogeneous catalysts for renewable energy based on metallic quantum clusters and the surrounding

Split: University of Split, Faculty of Science, 2023. urn:nbn:hr:166:341529

Mravak, Antonija

University of Split
Faculty of Science
Department of Physics

Cite this document

APA 6th Edition

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

MLA 8th Edition

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

Chicago 17th Edition

Harvard

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 13 September 2024, https://urn.nsk.hr/urn:nbn:hr:166:341529

Vancouver

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 September 13] Available at: https://urn.nsk.hr/urn:nbn:hr:166:341529

IEEE

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

Cite this item: https://urn.nsk.hr/urn:nbn:hr:166:341529

Please login to the repository to save this object to your list.

Metadata

Title	Design 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
Author	Antonija Mravak
Mentor	Vlasta Bonačić-Koutecky (mentor)
Mentor	Mile Dželalija (komentor)
Committee member	Ante Bilušić (predsjednik povjerenstva)
Committee member	Leandra Vranješ Markić (član povjerenstva)
Committee member	Stefan Vajda https://orcid.org/0000-0002-1879-2099 (član povjerenstva)
Granter	University of Split Faculty of Science (Department of Physics) Split
Defense date and country	2023-07-19, 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)
Language	english
URN:NBN	urn:nbn:hr:166:341529
Study programme	Title: 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 resource	Text
Extent	116 str. ; 30 cm
File origin	Born digital
Access conditions	Open access
Terms of use
Repository	Repository of Faculty of Science
Created on	2023-09-01 12:13:29