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| Author | Khalilov, U.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors | Type | A1 Journal article | ||
| Year | 2015 | Publication | Nature communications | Abbreviated Journal | Nat Commun |
| Volume | 6 | Issue | 6 | Pages | 10306 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. | ||||
| Address | PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium | ||||
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| Language | English | Wos | 000367584500001 | Publication Date | 2015-12-22 |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.124 | Times cited | 37 | Open Access | |
| Notes | The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. | Approved | Most recent IF: 12.124; 2015 IF: 11.470 | ||
| Call Number | c:irua:129975 | Serial | 3990 | ||
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| Author | Zhang, F.; Batuk, M.; Hadermann, J.; Manfredi, G.; Mariën, A.; Vanmeensel, K.; Inokoshi, M.; Van Meerbeek, B.; Naert, I.; Vleugels, J. | ||||
| Title | Effect of cation dopant radius on the hydrothermal stability of tetragonal zirconia: Grain boundary segregation and oxygen vacancy annihilation | Type | A1 Journal article | ||
| Year | 2016 | Publication | Acta materialia | Abbreviated Journal | Acta Mater |
| Volume | 106 | Issue | 106 | Pages | 48-58 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The hydrothermal aging stability of 3Y-TZP-xM2O3 (M = La, Nd, Sc) was investigated as a function of 0.02–5 mol% M2O3 dopant content and correlated to the overall phase content, t-ZrO2 lattice parameters, grain size distribution, grain boundary chemistry and ionic conductivity. The increased aging stability with increasing Sc2O3 content and the optimum content of 0.4–0.6 mol% Nd2O3 or 0.2–0.4 mol% La2O3, resulting in the highest aging resistance, could be directly related to the constituent phases and the lattice parameters of the remaining tetragonal zirconia. At low M2O3 dopant contents ≤0.4 mol%, the different aging behavior of tetragonal zirconia was attributed to the defect structure of the zirconia grain boundary which was influenced by the dopant cation radius. It was observed that the grain boundary ionic resistivity and the aging resistance followed the same trend: La3+ > Nd3+ > Al3+ > Sc3+, proving that hydrothermal aging is driven by the diffusion of water-derived mobile species through the oxygen vacancies. Accordingly, we elucidated the underlying mechanism by which a larger trivalent cation segregating at the zirconia grain boundary resulted in a higher aging resistance. |
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| Language | Wos | 000371650300006 | Publication Date | 2016-01-08 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.301 | Times cited | 37 | Open Access | |
| Notes | The authors acknowledge the Research Fund of KU Leuven under project 0T/10/052 and the Fund for Scientific Research Flanders (FWO-Vlaanderen) under grant G.0431.10N. F. Zhang thanks the Research Fund of KU Leuven for her post-doctoral fellowship (PDM/15/153). | Approved | Most recent IF: 5.301 | ||
| Call Number | c:irua:132435 | Serial | 4076 | ||
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| Author | Filippousi, M.; Turner, S.; Leus, K.; Siafaka, P.I.; Tseligka, E.D.; Vandichel, M.; Nanaki, S.G.; Vizirianakis, I.S.; Bikiaris, D.N.; Van Der Voort, P.; Van Tendeloo, G. | ||||
| Title | Biocompatible Zr-based nanoscale MOFs coated with modified poly(epsilon-caprolactone) as anticancer drug carriers | Type | A1 Journal article | ||
| Year | 2016 | Publication | International journal of pharmaceutics | Abbreviated Journal | Int J Pharmaceut |
| Volume | 509 | Issue | 509 | Pages | 208-218 |
| Keywords | A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Nanoscale Zr-based metal organic frameworks (MOFs) UiO-66 and UiO-67 were studied as potential anticancer drug delivery vehicles. Two model drugs were used, hydrophobic paclitaxel and hydrophilic cisplatin, and were adsorbed onto/into the nano MOFs (NMOFs). The drug loaded MOFs were further encapsulated inside a modified poly(epsilon-caprolactone) with d-alpha-tocopheryl polyethylene glycol succinate polymeric matrix, in the form of microparticles, in order to prepare sustained release formulations and to reduce the drug toxicity. The drugs physical state and release rate was studied at 37 degrees C using Simulated Body Fluid. It was found that the drug release depends on the interaction between the MOFs and the drugs while the controlled release rates can be attributed to the microencapsulated formulations. The in vitro antitumor activity was assessed using HSC-3 (human oral squamous carcinoma; head and neck) and U-87 MG (human glioblastoma grade IV; astrocytoma) cancer cells. Cytotoxicity studies for both cell lines showed that the polymer coated, drug loaded MOFs exhibited better anticancer activity compared to free paclitaxel and cisplatin solutions at different concentrations. | ||||
| Address | EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium | ||||
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| Language | English | Wos | 000378949800022 | Publication Date | 2016-05-27 |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0378-5173 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.649 | Times cited | 37 | Open Access | |
| Notes | This work is performed within the framework of the IAP-P7/05. S.T. Gratefully acknowledges the Fund for Scientific Research Flanders (FWO). K.L. acknowledges the financial support from the Ghent University BOF postdoctoral grant 01P06813T and UGent GOA Grant 01G00710. | Approved | Most recent IF: 3.649 | ||
| Call Number | c:irua:134039 | Serial | 4088 | ||
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| Author | Willhammar, T.; Sentosun, K.; Mourdikoudis, S.; Goris, B.; Kurttepeli, M.; Bercx, M.; Lamoen, D.; Partoens, B.; Pastoriza-Santos, I.; Pérez-Juste, J.; Liz-Marzán, L.M.; Bals, S.; Van Tendeloo, G. | ||||
| Title | Structure and vacancy distribution in copper telluride nanoparticles influence plasmonic activity in the near-infrared | Type | A1 Journal article | ||
| Year | 2017 | Publication | Nature communications | Abbreviated Journal | Nat Commun |
| Volume | 8 | Issue | 8 | Pages | 14925 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Copper chalcogenides find applications in different domains including photonics, photothermal therapy and photovoltaics. CuTe nanocrystals have been proposed as an alternative to noble metal particles for plasmonics. Although it is known that deviations from stoichiometry are a prerequisite for plasmonic activity in the near-infrared, an accurate description of the material and its (optical) properties is hindered by an insufficient understanding of the atomic structure and the influence of defects, especially for materials in their nanocrystalline form. We demonstrate that the structure of Cu1.5±xTe nanocrystals canbe determined using electron diffraction tomography. Real-space high-resolution electron tomography directly reveals the three-dimensional distribution of vacancies in the structure. Through first-principles density functional theory, we furthermore demonstrate that the influence of these vacancies on the optical properties of the nanocrystals is determined. Since our methodology is applicable to a variety of crystalline nanostructured materials, it is expected to provide unique insights concerning structure–property correlations. | ||||
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| Language | Wos | 000397799700001 | Publication Date | 2017-03-30 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.124 | Times cited | 37 | Open Access | OpenAccess |
| Notes | The work was financially supported by the European Research Council through an ERC Starting Grant (#335078-COLOURATOMS). T.W. acknowledges the Swedish Research Council for an international postdoc grant. We acknowledge financial support of FWO-Vlaanderen through project G.0216.14N, G.0369.15N and a postdoctoral research grant to B.G. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government–Department EWI. The work was further supported by the Spanish MINECO (MAT2013-45168-R). S.M. thanks the Action ooSupporting Postdoctoral Researchers44 of the Operational Program ‘Education and Lifelong Learning’ (Action’s Beneficiary: General Secretariat for Research and Technology of Greece), which was co-financed by the European Social Fund (ESF) and the Greek State. (ROMEO:green; preprint:; postprint:can ; pdfversion:can); ECAS_Sara | Approved | Most recent IF: 12.124 | ||
| Call Number | EMAT @ emat @ c:irua:142203UA @ admin @ c:irua:142203 | Serial | 4538 | ||
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| Author | Vagov, A.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Vinokur, V.M.; Aguiar, J.A.; Peeters, F.M. | ||||
| Title | Superconductivity between standard types: Multiband versus single-band materials | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 93 | Issue | 93 | Pages | 174503 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Language | Wos | 000375527500001 | Publication Date | 2016-05-06 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 37 | Open Access | |
| Notes | Conselho Nacional de Desenvolvimento Científico e Tecnológico, 307552/2012-8 141911/2012-3 ; Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco, APQ-0589-1.05/08 ; U.S. Department of Energy; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:141732 | Serial | 4480 | ||
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| Author | Van Velthoven, N.; Henrion, M.; Dallenes, J.; Krajnc, A.; Bugaev, A.L.; Liu, P.; Bals, S.; Soldatov, A.; Mali, G.; De Vos, D.E. | ||||
| Title | S,O-functionalized metal-organic frameworks as heterogeneous single-site catalysts for the oxidative alkenylation of arenes via C- H activation | Type | A1 Journal article | ||
| Year | 2020 | Publication | Acs Catalysis | Abbreviated Journal | Acs Catal |
| Volume | 10 | Issue | 9 | Pages | 5077-5085 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Heterogeneous single-site catalysts can combine the R precise active site design of organometallic complexes with the efficient recovery of solid catalysts. Based on recent progress on homogeneous thioether ligands for Pd-catalyzed C-H activation reactions, we here develop a scalable metal-organic framework-based heterogeneous single-site catalyst containing S,O-moieties that increase the catalytic activity of Pd(II) for the oxidative alkenylation of arenes. The structure of the Pd@MOF-808-L1 catalyst was characterized in detail via solid-state nuclear magnetic resonance spectroscopy, N-2 physisorption, and high-angle annular dark field scanning transmission electron microscopy, and the structure of the isolated palladium active sites could be identified by X-ray absorption spectroscopy. A turnover frequency (TOF) of 8.4 h(-1) was reached after 1 h of reaction time, which was 3 times higher than the TOF of standard Pd(OAc)(2), ranking Pd@MOF-808-L1 among the most active heterogeneous catalysts ever reported for the nondirected oxidative alkenylation of arenes. Finally, we showed that the single-site catalyst promotes the oxidative alkenylation of a broad range of electron-rich arenes, and the applicability of this heterogeneous system was demonstrated by the gram-scale synthesis of industrially relevant products. | ||||
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| Language | Wos | 000530090800026 | Publication Date | 2020-04-06 | |
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| ISSN | 2155-5435 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.9 | Times cited | 37 | Open Access | OpenAccess |
| Notes | ; The research leading to these results has received funding from the NMBP-01-2016 Program of the European Union's Horizon 2020 Framework Program H2020/2014-2020/under grant agreement no [720996]. N.V.V. and D.E.D.V. thank the FWO for funding (1S32917N and G0F2320N). D.E.D.V. is grateful for KU Leuven's support in the frame of the CASAS Metusalem project and a C3 type project. A.K. and G.M. acknowledge the financial support from the Slovenian Research Agency (research core funding no. P1-0021 and project no. N1-0079). A.L.B and A.V.S. acknowledge Russian Science Foundation grant no. 20-43-01015 for financial support. We thank Alexander Trigub and Alexey Veligzhanin for their support during the beamtime at Kurchatov Institute. We are indebted to Elizaveta Kamyshova and Anna Pnevskaya for their valuable help during EXAFS measurements. P.L. and S.B. thank European Research Council for the ERC Consolidator Grant 815128, REALNANO. Kassem Amro and Guillaume Gracy from Sikemia are gratefully acknowledged for providing ; sygma | Approved | Most recent IF: 12.9; 2020 IF: 10.614 | ||
| Call Number | UA @ admin @ c:irua:169530 | Serial | 6598 | ||
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