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Uticaj modifikacije strukture MgH2 borom na proces dehidriranja

Influence of boron induced modification in MgH2 structure on dehydrogenation process

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2015
Disertacija3824.pdf (7.097Mb)
Kurko_Sandra.pdf (140.8Kb)
Author
Kurko, Sandra V.
Mentor
Mentus, Slavko
Grbović Novaković, Jasmina
Committee members
Cvjetićanin, Nikola
Pašti, Igor
Novaković, Nikola
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Abstract
Cilj ove doktorske disertacije je ispitati kakav uticaj ima modifikacija strukture MgH2 borom na proces dehidriranja. U prvom delu teze rađeni su proračuni na bazi teorije funkcionala gustine naelektrisanja (DFT od Density Functional Theory) u kojima su simulirane strukture MgH2 sa različitim procentom dodatog bora, kao i proračuni u kojima je simulirana (110) površina MgH2 bez i sa dodatkom bora. Praćen je uticaj koncentracije bora na stabilnost dopiranog jedinjenja i njegove elektronske osobine. Ispitane su interakcije atoma u dopiranom sistemu u odnosu na nedopiran hidrid i kako one utiču na difuziju vodonika odnosno vakancija u njemu. Ispitana je i zavisnost desorpcionih energija vodonika u funkciji zasićenosti i konfiguracije površine i dubine desorbovanih atoma u odnosu na površinu hidrida. Pronalaženjem putanje minimalne energije metodom napregnute elastične trake (NEB od Nudged Elastic Band) su određene aktivacione energije za proces desorpcije molekula vodonika iz d...ve različite konfiguracije sa dopirane i nedopirane (110) površine MgH2 i difuziju vakancija u zapremini hidrida. U drugom delu teze uticaj koji bor ima na dehidriranje MgH2 ispitivan je eksperimentalno, na uzorcima hidrida koji su bombardovani jonima B3+ energije 45 keV i fluenci 1012, 1015 i 1016 jona/cm2. Metodama rendgenostrukturne analize (XRD), laserske metode za određivanje raspodele veličine čestica (PSD) i skenirajuće elektronske mikroskopije (SEM) određene su morfologija i mikrostruktura početnog i bombardovanih uzoraka. Proces dehidriranja praćen je temperaturno programiranom desorpcijom (TPD)...

The goal of doctoral dissertation was to investigate the influence of MgH2 structure modification with boron on its dehydrogenation process. In the first part of the thesis were done density functional theory (DFT) simulations of bulk MgH2 structures with different amounts of boron and slab calculations of clean and boron doped (110) MgH2 surface. The influence of boron concentration on structure stability and its electronic properties was investigated. Atomic interactions in doped and undoped system and its influence on hydrogen and vacancy diffusion were also investigated. Hydrogen desorption energies from (110) surface and its dependence on the surface configuration and saturation were calculated. It was also calculated dependence of hydrogen desorption energy on its distance from the surface. Nudged elastic band (NEB) method was used to obtain hydrogen molecule desorption activation energies from boron doped and undoped (110) MgH2 surface in two different hydrogen atoms ...arrangements. Activation energies for vacancy diffusion in doped and undoped MgH2 bulk were also determined with this method...

Faculty:
Универзитет у Београду, Факултет за физичку хемију
Date:
30-12-2015
Projects:
  • Synthesis, processing and characterization of nanostructured materials for application in the field of energy, mechanical engineering, environmental protection and biomedicine (RS-45012)
Keywords:
skladištnje vodonika / hydrogen storage / DFT / boron / ion irradiation / desorption temperature / desorption mechanism / magnesium hydride / DFT / bor / jonsko bombardovanje / temperatura desorpcije / mehanizam desorpcije / magnezijum hidrid
[ Google Scholar ]
Handle
https://hdl.handle.net/21.15107/rcub_nardus_5883
URI
http://eteze.bg.ac.rs/application/showtheses?thesesId=3269
https://nardus.mpn.gov.rs/handle/123456789/5883
https://fedorabg.bg.ac.rs/fedora/get/o:11676/bdef:Content/download
http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=47647759

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