Records |
Author |
Tikhomirov, V.K.; Vosch, T.; Fron, E.; Rodríguez, V.D.; Velázquez, J.J.; Kirilenko, D.; Van Tendeloo, G.; Hofkens, J.; Van der Auweraer, M.; Moshchalkov, V.V. |
Title |
Luminescence of oxyfluoride glasses co-doped with Ag nanoclusters and Yb3+ ions |
Type |
A1 Journal article |
Year |
2012 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
2 |
Issue |
4 |
Pages |
1496-1501 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Bulk oxyfluoride glasses co-doped with Ag nanoclusters and Yb3+ ions have been prepared by a melt quenching technique. When excited in the absorption band of the Ag nanoclusters between 300 to 500 nm, these glasses emit a broad band characteristic of the Ag nanoclusters between 400 to 750 nm as well as an emission band between 900 to 1100 nm, originating from Yb3+ ions. The intensity ratio of the Yb3+/Ag emission bands increases with the Ag doping level at a fixed concentration of Yb3+, indicating the presence of energy transfer mechanism from the Ag nanoclusters to the Yb3+ ions. Comparison of time-resolved decay kinetics of the luminescence in the respectively Ag nanocluster-Yb3+ co-doped and single Ag nanocluster doped glasses, hints towards an energy transfer from the red and infrared emitting Ag nanoclusters to the Yb3+ ions. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000299695300038 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2011-12-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
46 |
Open Access |
|
Notes |
Fwo; Iap |
Approved |
Most recent IF: 3.108; 2012 IF: 2.562 |
Call Number |
UA @ lucian @ c:irua:96239 |
Serial |
1856 |
Permanent link to this record |
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Author |
Carraro, G.; Gasparotto, A.; Maccato, C.; Bontempi, E.; Lebedev, O.I.; Turner, S.; Sada, C.; Depero, L.E.; Van Tendeloo, G.; Barreca, D. |
Title |
Fluorine doped Fe2O3 nanostructures by a one-pot plasma-assisted strategy |
Type |
A1 Journal article |
Year |
2013 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
3 |
Issue |
45 |
Pages |
23762-23768 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The present work reports on the synthesis of fluorine doped Fe2O3 nanomaterials by a single-step plasma enhanced-chemical vapor deposition (PE-CVD) strategy. In particular, Fe(hfa)2TMEDA (hfa = 1,1,1,5,5,5-hexafluoro-2,4-pentanedionate; TMEDA = N,N,N′,N′-tetramethylethylenediamine) was used as molecular source for both Fe and F in Ar/O2 plasmas. The structure, morphology and chemical composition of the synthesized nanosystems were thoroughly analyzed by two-dimensional X-ray diffraction (XRD2), field emission-scanning electron microscopy (FE-SEM), X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS) and transmission electron microscopy (TEM). A suitable choice of processing parameters enabled the selective formation of α-Fe2O3 nanomaterials, characterized by an homogeneous F doping, even at 100 °C. Interestingly, a simultaneous control of the system nanoscale organization and fluorine content could be achieved by varying the sole growth temperature. The tailored properties of the resulting materials can be favourably exploited for several technological applications, ranging from photocatalysis, to photoelectrochemical cells and gas sensing. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000326395800141 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2013-10-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
23 |
Open Access |
|
Notes |
Fwo |
Approved |
Most recent IF: 3.108; 2013 IF: 3.708 |
Call Number |
UA @ lucian @ c:irua:111091 |
Serial |
1237 |
Permanent link to this record |
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Author |
Filippousi, M.; Altantzis, T.; Stefanou, G.; Betsiou, M.; Bikiaris, D.N.; Angelakeris, M.; Pavlidou, E.; Zamboulis, D.; Van Tendeloo, G. |
Title |
Polyhedral iron oxide coreshell nanoparticles in a biodegradable polymeric matrix : preparation, characterization and application in magnetic particle hyperthermia and drug delivery |
Type |
A1 Journal article |
Year |
2013 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
3 |
Issue |
46 |
Pages |
24367-24377 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Polyhedral magnetic iron oxide nanocrystals with multiple facets have been embedded in biocompatible and biodegradable polymeric matrices in order to study their structural, magnetic features and alternating-current (AC) magnetic heating efficiency. The encapsulation of iron oxide nanoparticles into a polymer matrix was confirmed by transmission electron microscopy and further corroborated by high angle annular dark field scanning transmission electron microscopy (HAADF-STEM). HAADF-STEM tomography proved that the iron oxide nanocrystals consist of well-defined polyhedral structures with multiple facets. The magnetic features were found to be in good agreement with the structural and morphological features and are maintained even after encapsulation. Furthermore, the magnetic nanoparticles inside these matrices may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field. The anticancer Taxol drug was encapsulated in these nanoparticles and its physical state and release rate at 37 and 42 °C was studied. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000326745100068 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2013-10-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
19 |
Open Access |
|
Notes |
Countatoms; IAP |
Approved |
Most recent IF: 3.108; 2013 IF: 3.708 |
Call Number |
UA @ lucian @ c:irua:111395 |
Serial |
2671 |
Permanent link to this record |
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Author |
Satyawali, Y.; Van Roy, S.; Roevens, A.; Meynen, V.; Mullens, S.; Jochems, P.; Doyen, W.; Cauwenberghs, L.; Dejonghe, W. |
Title |
Characterization and analysis of the adsorption immobilization mechanism of \beta-galactosidase on metal oxide powders |
Type |
A1 Journal article |
Year |
2013 |
Publication |
RSC advances |
Abbreviated Journal |
|
Volume |
3 |
Issue |
46 |
Pages |
24054-24062 |
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Immobilization of the enzymes plays a vital role in enhancing their applicability in a wide range of applications, thus ensuring the use of sustainable enzymatic processes over the conventional chemical processes on an industrial scale. This study provides the background information for the selection and screening of inorganic metal oxide (MO) powders for their use as fillers in mixed matrix membranes for enzyme immobilization as the future aim. A total of 13 MOs, ranging in size from 0.01 μm to <5 μm, were tested for their performance as a support for enzyme (β-galactosidase) immobilization via adsorption. Alumina appeared to be the best performing MO with the amount and activity of the immobilized enzyme being 64 mg g−1 and up to 288 U g−1, respectively. The amount of immobilized enzyme on alumina (α-Al2O3 C and γ-Al2O3) was >3 times higher than ZrO2 (used as a reference MO in this study). Upon heat treatment at 900 °C, up to 15%, 52% and 42% decline was observed in the amount of immobilized enzyme in case of alumina metal oxides (MOs), ZrO2 and TiO2, respectively. The results suggested that both isoelectric point and surface area of the MO influence the immobilization. The most important observation in this study was that the bonding of the enzyme to the MO surface seems to be mediated by the bonding/interaction of the buffer to the enzyme. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000326745100030 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2013-10-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:111300 |
Serial |
7607 |
Permanent link to this record |
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Author |
Damm, H.; Kelchtermans, A.; Bertha, A.; Van den Broeck, F.; Elen, K.; Martins, J.C.; Carleer, R.; D'Haen, J.; De Dobbelaere, C.; Hadermann, J.; Hardy, A.; Van Bael, M.K.; |
Title |
Thermal decomposition synthesis of Al-doped ZnO nanoparticles : an in-depth study |
Type |
A1 Journal article |
Year |
2013 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
3 |
Issue |
45 |
Pages |
23745-23754 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Al-doped ZnO nanoparticles are synthesized by means of a heating up solution based thermal decomposition method. The synthesis involves a reaction of zinc acetylacetonate hydrate, aluminium acetylacetonate and 1,2-hexadecanediol in the presence of oleic acid and oleyl amine. A proposed reaction mechanism from reagents to monomers is corroborated by analysis of the evolving gases using headspace GC-MS analysis. The Al-doped ZnO nanoparticles synthesized are dynamically stabilized by adsorbed oleate ions, after deprotonation of oleic acid by oleyl amine, as was found by NOESY proton NMR and complementary FTIR spectroscopy. Precession electron diffraction shows a simultaneous increase in lattice parameters with Al concentration. This, together with HAADF-STEM and EDX maps, indicates the incorporation of Al into the ZnO nanoparticles. By the combination of complementary characterization methods during all stages of the synthesis, it is concluded that Al is incorporated into the ZnO wurtzite lattice as a dopant. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000326395800139 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2013-10-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
10 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.108; 2013 IF: 3.708 |
Call Number |
UA @ lucian @ c:irua:112753 |
Serial |
3627 |
Permanent link to this record |
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Author |
Berdiyorov, G.R.; Peeters, F.M. |
Title |
Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study |
Type |
A1 Journal article |
Year |
2014 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
4 |
Issue |
3 |
Pages |
1133-1137 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The effect of vacancy defects on the structural properties and the thermal stability of free standing silicene – a buckled structure of hexagonally arranged silicon atoms – is studied using reactive molecular dynamics simulations. Pristine silicene is found to be stable up to 1500 K, above which the system transits to a three-dimensional amorphous configuration. Vacancy defects result in local structural changes in the system and considerably reduce the thermal stability of silicene: depending on the size of the vacancy defect, the critical temperature decreases by more than 30%. However, the system is still found to be stable well above room temperature within our simulation time of 500 ps. We found that the, stability of silicene can be increased by saturating the dangling bonds at the defect edges by foreign atoms (e.g., hydrogen). |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000327868400015 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2013-11-06 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
62 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. The authors are grateful to Prof. Adri van Duin for his support with the ReaxFF force field. ; |
Approved |
Most recent IF: 3.108; 2014 IF: 3.840 |
Call Number |
UA @ lucian @ c:irua:112829 |
Serial |
1658 |
Permanent link to this record |
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Author |
Deng, S.; Verbruggen, S.W.; He, Z.; Cott, D.J.; Vereecken, P.M.; Martens, J.A.; Bals, S.; Lenaerts, S.; Detavernier, C. |
Title |
Atomic layer deposition-based synthesis of photoactive TiO2 nanoparticle chains by using carbon nanotubes as sacrificial templates |
Type |
A1 Journal article |
Year |
2014 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
4 |
Issue |
23 |
Pages |
11648-11653 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Highly ordered and self supported anatase TiO2 nanoparticle chains were fabricated by calcining conformally TiO2 coated multi-walled carbon nanotubes (MWCNTs). During annealing, the thin tubular TiO2 coating that was deposited onto the MWCNTs by atomic layer deposition (ALD) was transformed into chains of TiO2 nanoparticles ([similar]12 nm diameter) with an ultrahigh surface area (137 cm2 per cm2 of substrate), while at the same time the carbon from the MWCNTs was removed. Photocatalytic tests on the degradation of acetaldehyde proved that these forests of TiO2 nanoparticle chains are highly photoactive under UV light because of their well crystallized anatase phase. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000332470000017 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2014-02-14 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
45 |
Open Access |
Not_Open_Access |
Notes |
; The authors wish to thank the Research Foundation – Flanders (FWO) and UGENT-GOA-01G01513 for financial support. The authors acknowledge the European Research Council for funding under the European Union's Seventh Framework Programme (FP7/2007-2013)/ERC grant agreement no. 239865-COCOON and no. 246791-COUNTATOMS. JAM acknowledges the Flemish government for long-term structural funding (Methusalem). ; |
Approved |
Most recent IF: 3.108; 2014 IF: 3.840 |
Call Number |
UA @ lucian @ c:irua:117298 |
Serial |
168 |
Permanent link to this record |
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Author |
Kerkhofs, S.; Leroux, F.; Allouche, L.; Mellaerts, R.; Jammaer, J.; Aerts, A.; Kirschhock, C.E.A.; Magusin, P.C.M.M.; Taulelle, F.; Bals, S.; Van Tendeloo, G.; Martens, J.A.; |
Title |
Single-step alcohol-free synthesis of coreshell nanoparticles of \gamma-casein micelles and silica |
Type |
A1 Journal article |
Year |
2014 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
4 |
Issue |
49 |
Pages |
25650-25657 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A new, single-step protocol for wrapping individual nanosized β-casein micelles with silica is presented. This biomolecule-friendly synthesis proceeds at low protein concentration at almost neutral pH, and makes use of sodium silicate instead of the common silicon alkoxides. This way, formation of potentially protein-denaturizing alcohols can be avoided. The pH of the citrate-buffered synthesis medium is close to the isoelectric point of β-casein, which favours micelle formation. A limited amount of sodium silicate is added to the protein micelle suspension, to form a thin silica coating around the β-casein micelles. The size distribution of the resulting proteinsilica structures was characterized using DLS and SAXS, as well as 1H NMR DOSY with a dedicated pulsed-field gradient cryo-probehead to cope with the low protein concentration. The degree of silica-condensation was investigated by 29Si MAS NMR, and the nanostructure was revealed by advanced electron microscopy techniques such as ESEM and HAADF-STEM. As indicated by the combined characterization results, a silica shell of 2 nm is formed around individual β-casein micelles giving rise to separate protein coresilica shell nanoparticles of 17 nm diameter. This alcohol-free method at mild temperature and pH is potentially suited for packing protein molecules into bio-compatible silica nanocapsules for a variety of applications in biosensing, therapeutic protein delivery and biocatalysis. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000338434500025 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2014-05-29 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
3 |
Open Access |
OpenAccess |
Notes |
Fwo; 262348 Esmi; 335078 Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:can); |
Approved |
Most recent IF: 3.108; 2014 IF: 3.840 |
Call Number |
UA @ lucian @ c:irua:125382 |
Serial |
3027 |
Permanent link to this record |
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Author |
Carraro, G.; Gasparotto, A.; Maccato, C.; Bontempi, E.; Lebedev, O.I.; Sada, C.; Turner, S.; Van Tendeloo, G.; Barreca, D. |
Title |
Rational synthesis of F-doped iron oxides on Al2O3(0001) single crystals |
Type |
A1 Journal article |
Year |
2014 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
4 |
Issue |
94 |
Pages |
52140-52146 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A plasma enhanced-chemical vapor deposition (PE-CVD) route to Fe2O3-based materials on Al2O3(0001) single crystals at moderate growth temperatures (200-400 degrees C) is reported. The use of the fluorinated Fe(hfa)(2)TMEDA (hfa = 1,1,1,5,5,5-hexafluoro-2,4-pentanedionate; TMEDA = N,N,N',N'-tetramethylethylenediamine) molecular precursor in Ar/O-2 plasmas enabled an in situ F-doping of iron oxide matrices, with a fluorine content tunable as a function of the adopted preparative conditions. Variations of the thermal energy supply enabled control of the system phase composition, resulting in gamma-Fe2O3 at 200 degrees C and alpha-Fe2O3 nanostructures at higher deposition temperatures. Notably, at 400 degrees C the formation of highly oriented alpha-Fe2O3 nanocolumns characterized by an epitaxial relation with the Al2O3(0001) substrate was observed. Beside fluorine content, phase composition and nano-organization, even the system optical properties and, in particular, energy gap values, could be tailored by proper modifications of processing parameters. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000344389000041 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2014-10-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
4 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.108; 2014 IF: 3.840 |
Call Number |
UA @ lucian @ c:irua:121239 |
Serial |
2813 |
Permanent link to this record |
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Author |
Carraro, G.; Gasparotto, A.; Maccato, C.; Bontempi, E.; Lebedev, O.I.; Sada, C.; Turner, S.; Van Tendeloo, G.; Barreca, D. |
Title |
Rational synthesis of F-doped iron oxides on Al2O3(0001) single crystals |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
|
Issue |
94 |
Pages |
52140-52146 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A plasma enhanced-chemical vapor deposition (PE-CVD) route to Fe2O3-based materials on Al2O3(0001) single crystals at moderate growth temperatures (200400 °C) is reported. The use of the fluorinated Fe(hfa)2TMEDA (hfa = 1,1,1,5,5,5-hexafluoro-2,4-pentanedionate; TMEDA = N,N,N′,N′-tetramethylethylenediamine) molecular precursor in Ar/O2 plasmas enabled an in situ F-doping of iron oxide matrices, with a fluorine content tunable as a function of the adopted preparative conditions. Variations of the thermal energy supply enabled control of the system phase composition, resulting in γ-Fe2O3 at 200 °C and α-Fe2O3 nanostructures at higher deposition temperatures. Notably, at 400 °C the formation of highly oriented α-Fe2O3 nanocolumns characterized by an epitaxial relation with the Al2O3(0001) substrate was observed. Beside fluorine content, phase composition and nano-organization, even the system optical properties and, in particular, energy gap values, could be tailored by proper modifications of processing parameters. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000344389000041 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2014-10-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
4 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.108; 2014 IF: 3.840 |
Call Number |
UA @ lucian @ c:irua:119529 |
Serial |
2814 |
Permanent link to this record |
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Author |
Van Eynde, E.; Lenaerts, B.; Tytgat, T.; Verbruggen, S.W.; Hauchecorne, B.; Blust, R.; Lenaerts, S. |
Title |
Effect of pretreatment and temperature on the properties of Pinnularia biosilica frustules |
Type |
A1 Journal article |
Year |
2014 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
4 |
Issue |
|
Pages |
56200-56206 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Diatoms are unicellular microalgae that self-assemble an intricate porous silica cell wall, called frustule. Diatom frustules possess a unique combination of physical and chemical properties (chemical inertness, high mechanical strength, large surface area, low density, good porosity and highly ordered features on the nano-to-micro scale) making diatom frustules suited for many nanotechnological applications. For most proposed applications the organic material covering the frustules needs to be removed. In this paper we investigate the effect of different frustule cleaning methods (drying, autoclavation, SDS/EDTA treatment, H2O2 treatment and HNO3 treatment) and subsequent heat treatment at different temperatures (105 °C, 350 °C, 550 °C and 750 °C) on the material characteristics of the diatom Pinnularia sp. Material characteristics under study are morphology, surface area, pore size, elemental composition and organic content. The cleaned Pinnularia frustules are subsequently investigated as adsorbents to remove methylene blue (MB) from aqueous solution. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000344997800060 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2014-10-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
10 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.108; 2014 IF: 3.840 |
Call Number |
UA @ admin @ c:irua:121377 |
Serial |
5945 |
Permanent link to this record |
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Author |
Pospisilova, A.; Filippov, S.K.; Bogomolova, A.; Turner, S.; Sedlacek, O.; Matushkin, N.; Cernochova, Z.; Stepanek, P.; Hruby, M. |
Title |
Glycogen-graft-poly(2-alkyl-2-oxazolines) – the new versatile biopolymer-based thermoresponsive macromolecular toolbox |
Type |
A1 Journal article |
Year |
2014 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
4 |
Issue |
106 |
Pages |
61580-61588 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
This study is focused on thermoresponsive glycogen-graft-poly(2-alkyl-2-oxazolines), a new group of nanostructured hybrid dendrimeric stimuli-responsive polymers connecting the body's own biodegradable polysaccharidic dendrimer glycogen with the widely tuneable thermoresponsive behavior of polypeptide-analogic poly(2-alkyl-2-oxazolines), which are known to be biocompatible. Glycogen-graft-poly(2-alkyl-2-oxazolines) were prepared by a simple one-pot two-step procedure involving cationic ring-opening polymerization of 2-alkyl-2-oxazolines followed by termination of the living cationic ends with sodium glycogenate. As confirmed by light and X-ray scattering, as well as cryo-transmission electron microscopy, the grafted dendrimer structure allows easy adjustment of the cloud point temperature, the concentration dependence and nanostructure of the self-assembled phase separated polymer by crosstalk during graft composition, the graft length and the grafting density, in a very wide range. |
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Wos |
000345656600045 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2014-11-04 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
15 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.108; 2014 IF: 3.840 |
Call Number |
UA @ lucian @ c:irua:122222 |
Serial |
1355 |
Permanent link to this record |
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Author |
Lin, F.; Meng; Kukueva, E.; Mertens, M.; Van Doorslaer, S.; Bals, S.; Cool, P. |
Title |
New insights into the mesophase transformation of ethane-bridged PMOs by the influence of different counterions under basic conditions |
Type |
A1 Journal article |
Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
5 |
Issue |
5 |
Pages |
5553-5562 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
Abstract |
The counterions are of crucial importance in determining the mesostructure and morphology of ethanebridged PMO materials synthesized under basic conditions. By using CTABr as the surfactant, the final PMO materials show a 2-D hexagonal (p6mm) mesophase, while PMO materials with cubic (Pm (3) over barn ) mesostructure are obtained when CTACl or CTA(SO4)(1)/(2) are used. With gradually replacing CTABr by CTACl or CTA(SO4) (1)/(2) while keeping the total surfactant concentration constant, a clear p6mm to Pm (3) over barn 3n mesophase evolution process is observed. For a given gel composition, the mesophase of ethanebridged PMO materials can also be adjusted by the addition of different sodium salts. In short, the effect of the counterions on the mesophase can be attributed to the binding strength of the ions on the surfactant micelles, which follows the Hofmeister series (SO42- < Cl- < Br-< NO3- < SCN-). Furthermore, it is found that the hydrolysis and condensation rate of the organosilica precursor also plays an important role in the formation of the final mesostructure |
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Wos |
000347304900010 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2014-12-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
6 |
Open Access |
Not_Open_Access |
Notes |
; The Erasmus Mundus CONNEC program is acknowledged for PhD funding of F. L. Furthermore, the authors acknowledge support by the GOA-BOF project 'Optimization of the structureactivity relation in nanoporous materials', funded by the University of Antwerp. ; |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
Call Number |
c:irua:123768 |
Serial |
2317 |
Permanent link to this record |
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Author |
Leus, K.; Concepcion, P.; Vandichel, M.; Meledina, M.; Grirrane, A.; Esquivel, D.; Turner, S.; Poelman, D.; Waroquier, M.; Van Speybroeck, V.; Van Tendeloo, G.; García, H.; Van Der Voort, P.; |
Title |
Au@UiO-66 : a base free oxidation catalyst |
Type |
A1 Journal article |
Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
5 |
Issue |
5 |
Pages |
22334-22342 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We present the in situ synthesis of Au nanoparticles within the Zr based Metal Organic Framework, UiO-66. The resulting Au@UiO-66 materials were characterized by means of N-2 sorption, XRPD, UV-Vis, XRF, XPS and TEM analysis. The Au nanoparticles (NP) are homogeneously distributed along the UiO-66 host matrix when using NaBH4 or H-2 as reducing agents. The Au@UiO-66 materials were evaluated as catalysts in the oxidation of benzyl alcohol and benzyl amine employing O-2 as oxidant. The Au@MOF materials exhibit a very high selectivity towards the ketone (up to 100%). Regenerability and stability tests demonstrate that the Au@UiO-66 catalyst can be recycled with a negligible loss of Au species and no loss of crystallinity. In situ IR measurements of UiO-66 and Au@UiO-66-NaBH4, before and after treatment with alcohol, showed an increase in IR bands that can be assigned to a combination of physisorbed and chemisorbed alcohol species. This was confirmed by velocity power spectra obtained from the molecular dynamics simulations. Active peroxo and oxo species on Au could be visualized with Raman analysis. |
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Wos |
000350643700005 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2015-02-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
38 |
Open Access |
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Notes |
FWO; Hercules; 246791 COUNTATOMS; IAP-PAI |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
Call Number |
c:irua:125431 |
Serial |
207 |
Permanent link to this record |
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Author |
Snoeckx, R.; Zeng, Y.X.; Tu, X.; Bogaerts, A. |
Title |
Plasma-based dry reforming : improving the conversion and energy efficiency in a dielectric barrier discharge |
Type |
A1 Journal article |
Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
5 |
Issue |
5 |
Pages |
29799-29808 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Dry reforming of methane has gained significant interest over the years. A novel reforming technique with great potential is plasma technology. One of its drawbacks, however, is energy consumption. Therefore, we performed an extensive computational study, supported by experiments, aiming to identify the influence of the operating parameters (gas mixture, power, residence time and frequency) of a dielectric barrier discharge plasma on the conversion and energy efficiency, and to investigate which of these parameters lead to the most promising results and whether these are eventually sufficient for industrial implementation. The best results, in terms of both energy efficiency and conversion, are obtained at a specific energy input (SEI) of 100 J cm−3, a 1090 CH4CO2 ratio, 10 Hz, a residence time of 1 ms, resulting in a total conversion of 84% and an energy efficiency of 8.5%. In general, increasing the CO2 content in the gas mixture leads to a higher conversion and energy efficiency. The SEI couples the effect of the power and residence time, and increasing the SEI always results in a higher conversion, but somewhat lower energy efficiencies. The effect of the frequency is more complicated: we observed that the product of frequency (f) and residence time (τ), being a measure for the total number of micro-discharge filaments which the gas molecules experience when passing through the reactor, was critical. For most cases, a higher number of filaments yields higher values for conversion and energy efficiency. To benchmark our model predictions, we also give an overview of measured conversions and energy efficiencies reported in the literature, to indicate the potential for improvement compared to the state-of-the art. Finally, we identify the limitations as well as the benefits and future possibilities of plasma technology. |
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Wos |
000352789500026 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2015-03-19 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
67 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
Call Number |
c:irua:132577 |
Serial |
2629 |
Permanent link to this record |
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Author |
Ullah, S.; Hussain, A.; Syed, W.A.; Saqlain, M.A.; Ahmad, I.; Leenaerts, O.; Karim, A. |
Title |
Band-gap tuning of graphene by Be doping and Be, B co-doping : a DFT study |
Type |
A1 Journal article |
Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
5 |
Issue |
5 |
Pages |
55762-55773 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and Be and boron (B) co-doped graphene systems. We observed that not only the concentration of impurity atoms is important to tune the band-gap to some desired level, but also the specific substitution sites play a key role. In our system, which consists of 32 atoms, a maximum of 4Be and, in the co-doped state, 2Be and 3B atom substitutions are investigated. Both dopants are electron deficient relative to C atoms and cause the Fermi level to shift downward (p-type doping). A maximum band gap of 1.44 eV can be achieved on incorporation of 4Be atoms. The introduction of Be is more sensitive in terms of geometry and stability than B. However, in opening the energy gap, Be is more effective than B and N (nitrogen). Our results offer the possibility to modify the band-gap of graphene sufficiently for utilization in diverse electronic device applications. |
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Place of Publication |
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Wos |
000357803200018 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2015-06-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
33 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
Call Number |
c:irua:127167 |
Serial |
216 |
Permanent link to this record |
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Author |
Ren, X.-N.; Wu, L.; Jin, J.; Liu, J.; Hu, Z.-Y.; Li, Y.; Hasan, T.; Yang, X.-Y.; Van Tendeloo, G.; Su, B.-L. |
Title |
3D interconnected hierarchically macro-mesoporous TiO2networks optimized by biomolecular self-assembly for high performance lithium ion batteries |
Type |
A1 Journal article |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
6 |
Issue |
6 |
Pages |
26856-26862 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Biomolecular self-assembly is an effective synthesis strategy for materials fabrication with unique structural complexity and properties. For the first time, we intergrate inner-particle mesoporosity in a three-dimensional (3D) interconnected macroporous TiO2 structure via the mediation of biomolecular self-assembly of the lipids and proteins from rape pollen coats and P123 to optimize the structure for high performance lithium storage. Benefitting from the hierarchically 3D interconnected macro-mesoporous structure with high surface area, small nanocrystallites and good electrolyte permeation, such unique porous structure demonstrates superior electrochemical performance, with high initial coulombic efficiency (94.4% at 1C) and a reversible discharge capacity of 161, 145, 127 and 97 mA h g-1 at 2, 5, 10 and 20C for 1000 cycles, with 79.3%, 89.9%, 90.1% and 87.4% capacity retention, respectively. Using SEM, TEM and HRTEM observations on the TiO2 materials before and after cycling, we verify that the inner-particle mesoporosity and the Li2Ti2O4 nanocrystallites formed during the cycling process in interconnected macroporous structure largely enhance the cycle life and rate performance. Our demonstration here offers opportunities towards developing and optimizing hierarchically porous structures for energy storage applications via biomolecular self-assembly. |
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Wos |
000372253700043 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2016-03-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
16 |
Open Access |
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Notes |
G. Van Tendeloo and Z. Y. Hu acknowledge support from the EC Framework 7 program ESTEEM2 (Reference 312483).; esteem2_jra4 |
Approved |
Most recent IF: 3.108 |
Call Number |
c:irua:131915 c:irua:131915 c:irua:131915 |
Serial |
4022 |
Permanent link to this record |
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Author |
Wee, L.H.; Meledina, M.; Turner, S.; Custers, K.; Kerkhofs, S.; Sree, S.P.; Gobechiya, E.; Kirschhock, C.E.A.; Van Tendeloo, G.; Martens, J.A. |
Title |
Anatase TiO2nanoparticle coating on porous COK-12 platelets as highly active and reusable photocatalysts |
Type |
A1 Journal article |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
6 |
Issue |
6 |
Pages |
46678-46685 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Nanoscale TiO2 photocatalysts are widely used for biomedical applications, self-cleaning processes and wastewater treatments. The impregnation/deposition of TiO2 nanoparticles is indispensable for facile handling and separation as well as the improvement of their photocatalytic performance. In the present study, ordered mesoporous COK-12 silica thin platelets with a high-aspect-ratio and rough surfaces are demonstrated as a potential nanoporous support for homogeneous TiO2 nanoparticle coatings with high loading up to 16.7 wt%. The photocatalytic composite of COK-12 platelets and TiO2 nanoparticles is characterized in detail by HRSEM, SAXS, XRD, N2 physisorption analysis, solid-state UV-vis spectroscopy, HAADF-STEM, EDX analysis, and electron tomography. HAADF-STEM-EDX and electron tomography studies reveal a homogeneous dispersion of nanosized TiO2 nanoparticles over COK-12 platelets. The final composite material with anatase TiO2 nanoparticles that demonstrate a blueshifted semiconductor band gap energy of 3.2 eV coated on a highly porous COK-12 support shows exceptional photocatalytic catalytic activity for photodegradation of organic dyes (rhodamine 6G and methylene blue) and an organic pollutant (1-adamantanol) under UV light radiation, outperforming the commercial P25 TiO2 (Degussa) catalyst. |
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Wos |
000377254800070 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2016-05-05 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
6 |
Open Access |
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Notes |
L. H. W. and S. T. thanks the FWO-Vlaanderen for a postdoctoral research fellowships under contract number (12M1415N) and (G004613N), respectively. J. A.Mgratefully acknowledge nancial supports from Flemish Government (Long-term structural funding-Methusalem). Collaboration among universities was supported by the Belgium Government (IAP-PAI networking). |
Approved |
Most recent IF: 3.108 |
Call Number |
c:irua:133775 |
Serial |
4074 |
Permanent link to this record |
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Author |
Sankaran, K.J.; Duc Quang Hoang; Korneychuk, S.; Kunuku, S.; Thomas, J.P.; Pobedinskas, P.; Drijkoningen, S.; Van Bael, M.K.; D'Haen, J.; Verbeeck, J.; Leou, K.-C.; Leung, K.T.; Lin, I.-N.; Haenen, K. |
Title |
Hierarchical hexagonal boron nitride nanowall-diamond nanorod heterostructures with enhanced optoelectronic performance |
Type |
A1 Journal article |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
6 |
Issue |
93 |
Pages |
90338-90346 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A superior field electron emission (FEE) source made from a hierarchical heterostructure, where two-dimensional hexagonal boron nitride (hBN) nanowalls were coated on one-dimensional diamond nanorods (DNRs), is fabricated using a simple and scalable method. FEE characteristics of hBN-DNR display a low turn-on field of 6.0 V mu m(-1), a high field enhancement factor of 5870 and a high life-time stability of 435 min. Such an enhancement in the FEE properties of hBN-DNR derives from the distinctive material combination, i.e., high aspect ratio of the heterostructure, good electron transport from the DNR to the hBN nanowalls and efficient field emission of electrons from the hBN nanowalls. The prospective application of these heterostructures is further evidenced by enhanced microplasma devices using hBN-DNR as a cathode, in which the threshold voltage was lowered to 350 V, affirming the role of hBN-DNR in the improvement of electron emission. |
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Wos |
000385451800044 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2016-09-12 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
8 |
Open Access |
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Notes |
The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Projects G.0456.12 and G.0044.13N, the Methusalem “NANO” network. KJ Sankaran, and P Pobedinskas are Postdoctoral Fellows of the Research Foundation-Flanders (FWO). |
Approved |
Most recent IF: 3.108 |
Call Number |
UA @ lucian @ c:irua:144757UA @ admin @ c:irua:144757 |
Serial |
4662 |
Permanent link to this record |
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Author |
Yu, W.-B.; Hu, Z.-Y.; Yi, M.; Huang, S.-Z.; Chen, D.-S.; Jin, J.; Li, Y.; Van Tendeloo, G.; Su, B.-L. |
Title |
Probing the electrochemical behavior of {111} and {110} faceted hollow Cu2O microspheres for lithium storage |
Type |
A1 Journal article |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
6 |
Issue |
6 |
Pages |
97129-97136 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Transition metal oxides with exposed highly active facets have become of increasing interest as anode materials for lithium ion batteries, because more dangling atoms exposed at the active surface facilitate the reaction between the transition metal oxides and lithium. In this work, we probed the electrochemical behavior of hollow Cu2O microspheres with {111} and {110} active facets on the polyhedron surface as anodes for lithium storage. Compared to commercial Cu2O nanoparticles, hollow Cu2O microspheres with {111} and {110} active facets show a rising specific capacity at 30 cycles which then decreases after 110 cycles during the cycling process. Via advanced electron microscopy characterization, we reveal that this phenomenon can be attributed to the highly active {111} and {110} facets with dangling “Cu” atoms facilitating the conversion reaction of Cu2O and Li, where part of the Cu2O is oxidized to CuO during the charging process. However, as the reaction proceeds, more and more formed Cu nanoparticles cannot be converted to Cu2O or CuO. This leads to a decrease of the specific capacity. We believe that our study here sheds some light on the progress of the electrochemical behavior of transition metal oxides with respect to their increased specific capacity and the subsequent decrease via a conversion reaction mechanism. These results will be helpful to optimize the design of transition metal oxide micro/nanostructures for high performance lithium storage. |
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Wos |
000386242500084 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2016-10-06 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
5 |
Open Access |
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Notes |
Z. Y. Hu and G. Van Tendeloo acknowledge support from the EC Framework 7 program ESTEEM2 (Reference 312483). |
Approved |
Most recent IF: 3.108 |
Call Number |
EMAT @ emat @ c:irua:138199 |
Serial |
4322 |
Permanent link to this record |
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Author |
Kolchina, L. M.; Lyskov, N.V.; Kuznetsov, A.N.; Kazakov, S.M.; Galin, M.Z.; Meledin, A.; Abakumov, A.M.; Bredikhin, S.I.; Mazo, G.N.; Antipov, E.V. |
Title |
Evaluation of Ce-doped Pr2CuO4for potential application as a cathode material for solid oxide fuel cells |
Type |
A1 Journal article |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
6 |
Issue |
6 |
Pages |
101029-101037 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Pr2−xCexCuO4 (x = 0.05; 0.1; 0.15) samples were synthesized and systematically characterized towards application as a cathode material for solid oxide fuel cells (SOFCs). High-temperature electrical conductivity, thermal expansion, and electrocatalytic activity in the oxygen reduction reaction (ORR) were examined. The electrical conductivity of Pr2−xCexCuO4 oxides demonstrates semiconducting behavior up to 900 °C. Small Ce-doping (2.5 at%) allows an increase in electrical conductivity from 100 to 130 S cm−1 in air at 500–800 °C. DFT calculations revealed that the density of states directly below the Fermi level, comprised mainly of Cu 3d and O 2p states, is significantly affected by atoms in rare earth positions, which might give an indication of a correlation between calculated electronic structures and measured conducting properties. Ce-doping in Pr2−xCexCuO4 slightly increases TEC from 11.9 × 10−6 K−1 for x = 0 to 14.2 × 10−6 K−1 for x = 0.15. Substitution of 2.5% of Pr atoms in Pr2CuO4 by Ce is effective to enhance the electrochemical performance of the material as a SOFC cathode in the ORR (ASR of Pr1.95Ce0.05CuO4 electrode applied on Ce0.9Gd0.1O1.95 electrolyte is 0.39 Ω cm2 at 750 °C in air). The peak power density achieved for the electrolyte-supported fuel cell with the Pr1.95Ce0.05CuO4 cathode is 150 mW cm−2 at 800 °C |
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Wos |
000387427700044 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2016-10-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
7 |
Open Access |
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Notes |
his work was partially supported by Russian Foundation for Basic Research (grant no. 153820247), Skolkovo Institute of Science and Technology (Center of electrochemical energy), and MSUdevelopment Program up to 2020. K.L.M. is grateful to Haldor Topsøe A/S for the financial support. |
Approved |
Most recent IF: 3.108 |
Call Number |
EMAT @ emat @ c:irua:136441 |
Serial |
4296 |
Permanent link to this record |
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Author |
Misseeuw, L.; Krajewska, A.; Pasternak, I.; Ciuk, T.; Strupinski, W.; Reekmans, G.; Adriaensens, P.; Geldof, D.; Geldof, D.; Van Vlierberghe, S.; Thienpont, H.; Dubruelf, P.; Vermeulen, N. |
Title |
Optical-quality controllable wet-chemical doping of graphene through a uniform, transparent and low-roughness F4-TCNQ/MEK layer |
Type |
A1 Journal article |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
|
Volume |
|
Issue |
106 |
Pages |
104491-104501 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Controllable chemical doping of graphene has already proven very useful for electronic applications, but when turning to optical and photonic applications, the additional requirement of having both a high transparency and a low surface roughness has, to our knowledge, not yet been fulfilled by any chemical dopant system reported so far. In this work, a new method that meets for the first time this opticalquality requirement while also providing efficient, controllable doping is presented. The method relies on F4-TCNQ dissolved in methyl ethyl ketone (MEK) yielding a uniform deposition after spin coating because of an extraordinary charge transfer interaction between the F4-TCNQ and MEK molecules. The formed F4-TCNQ/MEK layer exhibits a very high surface quality and optical transparency over the visible-infrared wavelength range between 550 and 1900 nm. By varying the dopant concentration of F4-TCNQ from 2.5 to 40 mg ml1 MEK, the doping effect can be controlled between Dn ¼ +5.73 1012 cm2 and +1.09 1013 cm2 for initially strongly p-type hydrogen-intercalated graphene grown on 6Hsilicon- carbide substrates, and between Dn ¼ +5.56 1012 cm2 and +1.04 1013 cm2 for initially weakly p-type graphene transferred on silicon samples. This is the first time that truly optical-quality chemical doping of graphene is demonstrated, and the obtained doping values exceed those reported before for F4-TCNQ-based graphene doping by as much as 50%. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000388111900075 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2016-10-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:136405 |
Serial |
8335 |
Permanent link to this record |
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|
|
Author |
Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B. |
Title |
Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host |
Type |
A1 Journal article |
Year |
2017 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
7 |
Issue |
7 |
Pages |
4453-4459 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000393751300030 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2017-01-16 |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
9 |
Open Access |
OpenAccess |
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 3.108 |
Call Number |
UA @ lucian @ c:irua:141543 |
Serial |
4528 |
Permanent link to this record |
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|
|
Author |
Ulu Okudur, F.; D'Haen, J.; Vranken, T.; De Sloovere, D.; Verheijen, M.; Karakulina, O.M.; Abakumov, A.M.; Hadermann, J.; Van Bael, M.K.; Hardy, A. |
Title |
Ti surface doping of LiNi0.5Mn1.5O4−δpositive electrodes for lithium ion batteries |
Type |
A1 Journal article |
Year |
2018 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
8 |
Issue |
13 |
Pages |
7287-7300 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The particle surface of LiNi0.5Mn1.5O4−δ (LNMO), a Li-ion battery cathode material, has been modified by Ti cation doping through a hydrolysis–condensation reaction followed by annealing in oxygen. The effect of different annealing temperatures (500–850 °C) on the Ti distribution and electrochemical performance of the surface modified LNMO was investigated. Ti cations diffuse from the preformed amorphous ‘TiOx’ layer into the LNMO surface during annealing at 500 °C. This results in a 2–4 nm thick Ti-rich spinel surface having lower Mn and Ni content compared to the core of the LNMO particles, which was observed with scanning transmission electron microscopy coupled with compositional EDX mapping. An increase in the annealing temperature promotes the formation of a Ti bulk doped LiNi(0.5−w)Mn(1.5+w)−tTitO4 phase and Ti-rich LiNi0.5Mn1.5−yTiyO4 segregates above 750 °C. Fourier-transform infrared spectrometry indicates increasing Ni–Mn ordering with annealing temperature, for both bare and surface modified LNMO. Ti surface modified LNMO annealed at 500 °C shows a superior cyclic stability, coulombic efficiency and rate performance compared to bare LNMO annealed at 500 °C when cycled at 3.4–4.9 V vs. Li/Li+. The improvements are probably due to suppressed Ni and Mn dissolution with Ti surface doping. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000425508900064 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2018-02-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
9 |
Open Access |
OpenAccess |
Notes |
This research is supported by the Research Foundation Flanders (FWO Vlaanderen, grant number G040116N). This project receives the support of the European Union, the European Regional Development Fund ERDF, Flanders Innovation & Entrepreneurship and the Province of Limburg (project 936). Greet Cuyvers and Gilles Bonneux (UHasselt) are acknowledged for the ICP-AES sample preparation and measurements. Vera Meynen and Karen Leyssens (Antwerp University, Belgium) are acknowledged for the BET measurements. Special thanks to Bart Ruttens (UHasselt) for XRD measurements and discussions on the refinements. |
Approved |
Most recent IF: 3.108 |
Call Number |
EMAT @ emat @c:irua:149513 |
Serial |
4905 |
Permanent link to this record |
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|
|
Author |
Kumar, N.; Shaw, P.; Razzokov, J.; Yusupov, M.; Attri, P.; Uhm, H.S.; Choi, E.H.; Bogaerts, A. |
Title |
Enhancement of cellular glucose uptake by reactive species: a promising approach for diabetes therapy |
Type |
A1 Journal article |
Year |
2018 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
8 |
Issue |
18 |
Pages |
9887-9894 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
It is generally known that antidiabetic activity is associated with an increased level of glucose uptake in adipocytes and skeletal muscle cells. However, the role of exogenous reactive oxygen and nitrogen species (RONS) in muscle development and more importantly in glucose uptake is largely unknown. We investigate the effect of RONS generated by cold atmospheric plasma (CAP) in glucose uptake. We show that the glucose uptake is significantly enhanced in differentiated L6 skeletal muscle cells after CAP treatment. We also observe a significant increase of the intracellular Ca++ and ROS level, without causing toxicity. One of the possible reasons for an elevated level of glucose uptake as well as intracellular ROS and Ca++ ions is probably the increased oxidative stress leading to glucose transport. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000430451800036 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2018-03-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
We gratefully acknowledge nancial support from the Research Foundation – Flanders (FWO), grant numbers 12J5617N, 1200216N and from the European Marie Skłodowska-Curie Individual Fellowship “Anticancer-PAM” within Horizon2020 (grant number 743546). We are also thankful to the Plasma Bioscience Research Center at Kwangwoon University for providing the core facilities for the experimental work as well as nancial support by the Leading Foreign Research Institute Recruitment program (Grant # NRF-2016K1A4A3914113) through the Basic Science Research Program of the National Research Founda |
Approved |
Most recent IF: 3.108 |
Call Number |
PLASMANT @ plasmant @c:irua:149564 |
Serial |
4909 |
Permanent link to this record |
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|
|
Author |
Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M. |
Title |
Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
46 |
Pages |
27743-27751 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
|
Language |
|
Wos |
000553911800053 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2020-07-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
11 |
Open Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
UA @ admin @ c:irua:172111 |
Serial |
6553 |
Permanent link to this record |
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Author |
Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C. |
Title |
The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
51 |
Pages |
30398-30405 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000561344000009 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2020-08-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
2 |
Open Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
UA @ admin @ c:irua:172074 |
Serial |
6624 |
Permanent link to this record |
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Author |
Jovanović, Z.; Gauquelin, N.; Koster, G.; Rubio-Zuazo, J.; Ghosez, P.; Verbeeck, J.; Suvorov, D.; Spreitzer, M. |
Title |
Simultaneous heteroepitaxial growth of SrO (001) and SrO (111) during strontium-assisted deoxidation of the Si (001) surface |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
52 |
Pages |
31261-31270 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Epitaxial integration of transition-metal oxides with silicon brings a variety of functional properties to the well-established platform of electronic components. In this process, deoxidation and passivation of the silicon surface are one of the most important steps, which in our study were controlled by an ultra-thin layer of SrO and monitored by using transmission electron microscopy (TEM), electron energy-loss spectroscopy (EELS), synchrotron X-ray diffraction (XRD) and reflection high energy electron diffraction (RHEED) methods. Results revealed that an insufficient amount of SrO leads to uneven deoxidation of the silicon surface<italic>i.e.</italic>formation of pits and islands, whereas the composition of the as-formed heterostructure gradually changes from strontium silicide at the interface with silicon, to strontium silicate and SrO in the topmost layer. Epitaxial ordering of SrO, occurring simultaneously with silicon deoxidation, was observed. RHEED analysis has identified that SrO is epitaxially aligned with the (001) Si substrate both with SrO (001) and SrO (111) out-of-plane directions. This observation was discussed from the point of view of SrO desorption, SrO-induced deoxidation of the Si (001) surface and other interfacial reactions as well as structural ordering of deposited SrO. Results of the study present an important milestone in understanding subsequent epitaxial integration of functional oxides with silicon using SrO. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000566579400025 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2020-08-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
Vlaamse regering, Hercules Fund ; Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja, III 45006 ; Javna Agencija za Raziskovalno Dejavnost RS, J2-9237 P2-0091 ; Fonds Wetenschappelijk Onderzoek, G.0044.13N ; Ministerio de Ciencia, Innovación y Universidades; Universiteit Antwerpen, GOA project Solarpaint ; F.R.S.-FNRS, PDR project PROMOSPAN ; Consejo Superior de Investigaciones Cientificas; University of Liège, ARC project AIMED ; Ministry of Education, Science and Sport, M.ERA-NET project SIOX ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
EMAT @ emat @c:irua:172059 |
Serial |
6416 |
Permanent link to this record |
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Author |
Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M. |
Title |
Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
53 |
Pages |
31894-31900 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000565206400027 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2020-09-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
UA @ admin @ c:irua:172045 |
Serial |
6644 |
Permanent link to this record |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Surmenev, R.A.; Neyts, E.C. |
Title |
Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
Year |
2020 |
Publication |
RSC advances |
Abbreviated Journal |
|
Volume |
10 |
Issue |
62 |
Pages |
37800-37805 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Hydroxyapatite (HAP) is frequently used as biocompatible coating on Ti-based implants. In this context, the HAP-Ti adhesion is of crucial importance. Here, we report ab initio calculations to investigate the influence of Si incorporation into the amorphous calcium-phosphate (a-HAP) structure on the interfacial bonding mechanism between the a-HAP coating and an amorphous titanium dioxide (a-TiO2) substrate, contrasting two different density functionals: PBE-GGA, and DFT-D3, which are capable of describing the influence of the van der Waals (vdW) interactions. In particular, we discuss the effect of dispersion on the work of adhesion (W-ad), equilibrium geometries, and charge density difference (CDD). We find that replacement of P by Si in a-HAP (a-Si-HAP) with the creation of OH vacancies as charge compensation results in a significant increase in the bond strength between the coating and substrate in the case of using the PBE-GGA functional. However, including the vdW interactions shows that these forces considerably contribute to the W-ad. We show that the difference (W-ad – W-ad(vdW)) is on average more than 1.1 J m(-2) and 0.5 J m(-2) for a-HAP/a-TiO2 and a-Si-HAP/a-TiO2, respectively. These results reveal that including vdW interactions is essential for accurately describing the chemical bonding at the a-HAP/a-TiO2 interface. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000583523300025 |
Publication Date ![sorted by Publication Date field, ascending order (up)](img/sort_asc.gif) |
2020-10-14 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
; The authors gratefully acknowledge financial support from the Russian president's grant MK-330.2020.8 and BOF Fellowships for International Joint PhD students funded by University of Antwerp (UAntwerp, project number 32545). The work was carried out at Tomsk Polytechnic University within the framework of Tomsk Polytechnic University Competitiveness Enhancement Program grant and in part using the Turing HPC infrastructure of the CalcUA core facility of the UAntwerp, a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerp, Belgium. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:173603 |
Serial |
6499 |
Permanent link to this record |