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Sozen, Y.; Yagmurcukardes, M.; Sahin, H. | ||||
| Title | Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 37 | Pages | 21307-21315 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. | ||||
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| Language | Wos | 000697364300001 | Publication Date | 2021-09-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:181571 | Serial | 7044 | ||
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| Author |
Sóti, V.; Jacquet, N.; Apers, S.; Richel, A.; Lenaerts, S.; Cornet, I. | ||||
| Title | Monitoring the laccase reaction of vanillin and poplar hydrolysate | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of chemical technology and biotechnology | Abbreviated Journal | J Chem Technol Biot |
| Volume | 91 | Issue | 6 | Pages | 1914-1922 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE) | ||||
| Abstract | BACKGROUND Laccase is an intensively researched enzyme for industrial use. Except for decolorisation measurements, HPLC analysis is the conventional method for monitoring the phenolic removal during laccase enzyme reaction. This paper reports an investigation of the continuous UV absorbance follow-up of the laccase reaction with steam pretreated poplar hydrolysate. RESULTS Vanillin was used as a model substrate and lignocellulose xylose rich fraction (XRF) as a biologically complex substrate for laccase detoxification. The reaction was followed by HPLC-UV as well as by UV spectrometric measurements. Results suggest that the reaction can be successfully monitored by measuring the change of UV absorbance at 280 nm, without previous compound separation. In case of XRF experiments the spectrophotometric follow-up is especially useful, as HPLC analysis takes a long time and provides less information than in case of single substrates. The method seems to be suitable for optimization and process control. CONCLUSION The obtained results can help to construct a fast, easy and straightforward monitoring system for laccase-phenolic substrate reactions. | ||||
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| Language | Wos | 000375768300040 | Publication Date | 2015-07-29 | |
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| ISSN | 0268-2575; 1097-4660 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.135 | Times cited | 3 | Open Access | |
| Notes | ; This research is financed by the University of Antwerp (project number 15 FA100 002). ; | Approved | Most recent IF: 3.135 | ||
| Call Number | UA @ admin @ c:irua:127694 | Serial | 5972 | ||
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| Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. | ||||
| Title | Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis | Type | A1 Journal article | ||
| Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 116 | Issue | 39 | Pages | 20958-20965 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The adsorption probability and reaction behavior of CHx plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalysts are used in the reforming of hydrocarbons and in the growth of carbon nanotubes, and further insight in the underlying mechanisms of these processes is needed to increase their applicability. Single and consecutive impacts of CHx radicals (x={1,2,3}) were performed on four different Ni surfaces, at a temperature of 400 K. The adsorption probability is shown to be related to the number of free electrons, i.e. a higher number leads to more adsorptions, and the steric hindrance caused by the hydrogen atoms bonded to the impacting CHx species. Furthermore, some of the CH bonds break after adsorption, which generally leads to diffusion of the hydrogen atom over the surface. Additionally, these adsorbed H-atoms can be used in reactions to form new molecules, such as CH4 and C2Hx, although this is dependent on the precise morphology of the surface. New molecules are also formed by subtraction of H-atoms from adsorbed radicals, leading to occasional formation of H2 and C2Hx molecules. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000309375700040 | Publication Date | 2012-09-10 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 37 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | |||
| Call Number | UA @ lucian @ c:irua:101522 | Serial | 2640 | ||
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| Author |
Soldatov, A.V.; Lamoen, D.; Konstantinović, M.J.; van den Berghe, S.; Scheinost, A.C.; Verwerft, M. | ||||
| Title | Local structure and oxidation state of uranium in some ternary oxides: X-ray absorption analysis | Type | A1 Journal article | ||
| Year | 2007 | Publication | Journal Of Solid State Chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 180 | Issue | 1 | Pages | 54-61 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000243951900008 | Publication Date | 2006-09-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-4596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.299 | Times cited | 60 | Open Access | |
| Notes | Approved | Most recent IF: 2.299; 2007 IF: 2.149 | |||
| Call Number | UA @ lucian @ c:irua:61579 | Serial | 1831 | ||
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| Author |
Snoeckx, R.; Ozkan, A.; Reniers, F.; Bogaerts, A. | ||||
| Title | The Quest for Value-Added Products from Carbon Dioxide and Water in a Dielectric Barrier Discharge: A Chemical Kinetics Study | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume | 10 | Issue | 10 | Pages | 409-424 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Recycling of carbon dioxide by its conversion into value-added products has gained significant interest owing to the role it can play for use in an anthropogenic carbon cycle. The combined conversion with H2O could even mimic the natural photosynthesis process. An interesting gas conversion technique currently being considered in the field of CO2 conversion is plasma technology. To investigate whether it is also promising for this combined conversion, we performed a series of experiments and developed a chemical kinetics plasma chemistry model for a deeper understanding of the process. The main products formed were the syngas components CO and H2, as well as O2 and H2O2, whereas methanol formation was only observed in the parts-per-billion to parts-per-million range. The syngas ratio, on the other hand, could easily be controlled by varying both the water content and/or energy input. On the basis of the model, which was validated with experimental results, a chemical kinetics analysis was performed, which allowed the construction and investigation of the different pathways leading to the observed experimental results and which helped to clarify these results. This approach allowed us to evaluate this technology on the basis of its underlying chemistry and to propose solutions on how to further improve the formation of value-added products by using plasma technology. | ||||
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| Language | Wos | 000394571900012 | Publication Date | 2016-11-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 25 | Open Access | OpenAccess |
| Notes | The authors acknowledge financial support from the Inter-university Attraction Pole (IAP; grant number IAP-VII/12, P7/34) program “PSI-Physical Chemistry of Plasma-Surface Interactions”, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO; grant number G.0066.12N). This work was performed in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. We also would like to thank the financial support given by “Fonds David et Alice Van Buuren”. Finally, we are very grateful to M. Kushner for providing the Global kin code, to T. Dufour for his support during the experiments, and to R. Aerts for his support during the model development. | Approved | Most recent IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:139880 | Serial | 4412 | ||
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| Author |
Snoeckx, R.; Bogaerts, A. | ||||
| Title | Plasma technology – a novel solution for CO2conversion? | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical Society reviews | Abbreviated Journal | Chem Soc Rev |
| Volume | 46 | Issue | 19 | Pages | 5805-5863 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | CO2 conversion into value-added chemicals and fuels is considered as one of the great challenges of the 21st century. Due to the limitations of the traditional thermal approaches, several novel technologies are being developed. One promising approach in this field, which has received little attention to date, is plasma technology. Its advantages include mild operating conditions, easy upscaling, and gas activation by energetic electrons instead of heat. This allows thermodynamically difficult reactions, such as CO2 splitting and the dry reformation of methane, to occur with reasonable energy cost. In this review, after exploring the traditional thermal approaches, we have provided a brief overview of the fierce competition between various novel approaches in a quest to find the most effective and efficient CO2 conversion technology. This is needed to critically assess whether plasma technology can be successful in an already crowded arena. The following questions need to be answered in this regard: are there key advantages to using plasma technology over other novel approaches, and if so, what is the flip side to the use of this technology? Can plasma technology be successful on its own, or can synergies be achieved by combining it with other technologies? To answer these specific questions and to evaluate the potentials and limitations of plasma technology in general, this review presents the current state-of-the-art and a critical assessment of plasma-based CO2 conversion, as well as the future challenges for its practical implementation. |
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| Language | Wos | 000412141600006 | Publication Date | 2017-08-21 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0306-0012 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 38.618 | Times cited | 168 | Open Access | OpenAccess |
| Notes | We would like to thank W. Wang (University of Antwerp) for providing the data on the thermal equilibrium conversions. Furthermore, we acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) programme ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO), the Methusalem financing of the University of Antwerp, the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N, G.0254.14N and G.0217.14N), the TOP research project of the Research Fund of the University of Antwerp (grant ID. 32249). | Approved | Most recent IF: 38.618 | ||
| Call Number | PLASMANT @ plasmant @c:irua:145921 | Serial | 4709 | ||
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| Author |
Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A. | ||||
| Title | Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 117 | Issue | 10 | Pages | 4957-4970 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000316308400010 | Publication Date | 2013-02-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 118 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | |||
| Call Number | UA @ lucian @ c:irua:106516 | Serial | 2628 | ||
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| Author |
Smolders, S.; Willhammar, T.; Krajnc, A.; Şentosun, K.; Wharmby, M.T.; Lomachenko, K.A.; Bals, S.; Mali, G.; Roeffaers, M.B.J.; De Vos, D.E.; Bueken, B. | ||||
| Title | A titanium(IV)-based metal-organic framework featuring defect-rich Ti-O sheets as an oxidative desulfurization catalyst | Type | A1 Journal article | ||
| Year | 2019 | Publication | Angewandte Chemie: international edition in English | Abbreviated Journal | Angew Chem Int Edit |
| Volume | 58 | Issue | 58 | Pages | 9160-9165 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | While titanium-based metal-organic frameworks (MOFs) have been widely studied for their (photo) catalytic potential, only a few Ti-IV MOFs have been reported owing to the high reactivity of the employed titanium precursors. The synthesis of COK-47 is now presented, the first Ti carboxylate MOF based on sheets of (TiO6)-O-IV octahedra, which can be synthesized with a range of different linkers. COK-47 can be synthesized as an inherently defective nanoparticulate material, rendering it a highly efficient catalyst for the oxidation of thiophenes. Its structure was determined by continuous rotation electron diffraction and studied in depth by X-ray total scattering, EXAFS, and solid-state NMR. Furthermore, its photoactivity was investigated by electron paramagnetic resonance and demonstrated by catalytic photodegradation of rhodamine 6G. | ||||
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| Language | Wos | 000476691200034 | Publication Date | 2019-05-06 | |
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| ISSN | 1433-7851; 0570-0833 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 11.994 | Times cited | 97 | Open Access | Not_Open_Access |
| Notes | ; S.S., B.B., and D.E.D.V. gratefully acknowledge the FWO for funding (Aspirant grant, postdoctoral grant, project funding). T.W. acknowledges a grant from the Swedish research council (VR, 2014-06948). He acknowledges financial support from the Knut and Alice Wallenberg Foundation through the project grant 3DEM-NATUR (no. 2012.0112) as well as for purchasing the TEMs. 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). We thank beamline I15-1 (XPDF), Diamond Light Source, for collection of X-ray total scattering data as part of the in-house research program (M.T.W.). A. Venier and O. Mathon are kindly acknowledged for the help during the XAS experiment at BM23 beamline of ESRF. We thank C. Lamberti and L. Braglia for providing the reference EXAFS spectrum of anatase. ; | Approved | Most recent IF: 11.994 | ||
| Call Number | UA @ admin @ c:irua:161932 | Serial | 5382 | ||
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| Author |
Smits, M.; Ling, Y.; Lenaerts, S.; Van Doorslaer, S. | ||||
| Title | Photocatalytic removal of soot : unravelling of the reaction mechanism by EPR and in situ FTIR spectroscopy | Type | A1 Journal article | ||
| Year | 2012 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
| Volume | 13 | Issue | 18 | Pages | 4251-4257 |
| Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Photocatalytic soot oxidation is studied on P25 TiO2 as an important model reaction for self-cleaning processes by means of electron paramagnetic resonance (EPR) and Fourier transform infrared (FTIR) spectroscopy. Contacting of carbon black with P25 leads on the one hand to a reduction of the local dioxygen concentration in the powder. On the other hand, the weakly adsorbed radicals on the carbon particles are likely to act as alternative traps for the photogenerated conduction-band electrons. We find furthermore that the presence of dioxygen and oxygen-related radicals is vital for the photocatalytic soot degradation. The complete oxidation of soot to CO2 is evidenced by in situ FTIR spectroscopy, no intermediate CO is detected during the photocatalytic process. | ||||
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| Language | Wos | 000313692600026 | Publication Date | 2012-11-13 | |
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| ISSN | 1439-4235 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.075 | Times cited | 9 | Open Access | |
| Notes | ; This work was supported by the University of Antwerp (PhD grants of M. S. and Y.L.). We would like to thank Birger Hauchecorne for the scientific discussion. ; | Approved | Most recent IF: 3.075; 2012 IF: 3.349 | ||
| Call Number | UA @ admin @ c:irua:104568 | Serial | 5980 | ||
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| Author |
Smits, M.; Chan, C. kit; Tytgat, T.; Craeye, B.; Costarramone, N.; Lacombe, S.; Lenaerts, S. | ||||
| Title | Photocatalytic degradation of soot deposition : self-cleaning effect on titanium dioxide coated cementitious materials | Type | A1 Journal article | ||
| Year | 2013 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 222 | Issue | Pages | 411-418 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Diesel soot emissions deteriorate the appearance of architectural building materials by soot fouling. This soot deposition devalue the aesthetic value of the building. A solution to counteract this problem is applying titanium dioxide on building materials. TiO2 can provide air-purifying and self-cleaning properties due to its photocatalytic activity. In literature, photocatalytic soot oxidation is observed on glass or silicon substrates. However, degradation of soot by photocatalysis was not yet investigated on cementitious samples (mortar, concrete) although it is one of the most frequently used building materials. In this study, photocatalytic soot oxidation by means of TiO2 coated cementitious samples is addressed. The soot removal capacity of four types of TiO2 layers, coated on mortar samples, is evaluated by means of two detection methods. The first method is based on colorimetric measurements, while the second method uses digital image processing to calculate the area of soot coverage. The experimental data revealed that cementitious materials coated with commercially available TiO2 exhibited self-cleaning properties as it was found that all coated samples were able to remove soot. The P25 coating gave the best soot degradation performance, while the Eoxolit product showed the slowest soot degradation rate. In addition, gas chromatography measurements in a closed chamber experiment with P25 confirmed that complete mineralization of about 60% of the soot was obtained within 24 hours since CO2 was the sole observed oxidation product. Due to its realistic approach, this study proves that photocatalytic soot removal on TiO2 coated cementitious surfaces is possible in practice, which is an important step towards the practical application of self-cleaning building materials. | ||||
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| Language | Wos | 000319528900046 | Publication Date | 2013-03-05 | |
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| ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 43 | Open Access | |
| Notes | ; This work was supported by a PhD grant (M. Smits) from the University of Antwerp, a PhD grant (T. Tytgat) funded by the Institute of Innovation by Science and Technology in Flanders (IWT) and the exchange program Tournesol (Project T2012.05) financed by the Flemish government. ; | Approved | Most recent IF: 6.216; 2013 IF: 4.058 | ||
| Call Number | UA @ admin @ c:irua:106519 | Serial | 5979 | ||
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Smith, J.D.; Bladt, E.; Burkhart, J.A.C.; Winckelmans, N.; Koczkur, K.M.; Ashberry, H.M.; Bals, S.; Skrabalak, S.E. | ||||
| Title | Defect-directed growth of symmetrically branched metal nanocrystals | Type | A1 Journal article | ||
| Year | 2020 | Publication | Angewandte Chemie-International Edition | Abbreviated Journal | Angew Chem Int Edit |
| Volume | 59 | Issue | 59 | Pages | 943-950 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Branched plasmonic nanocrystals (NCs) have attracted much attention due to electric field enhancements at their tips. Seeded growth provides routes to NCs with defined branching patterns and, in turn, near-field distributions with defined symmetries. Here, a systematic analysis was undertaken in which seeds containing different distributions of planar defects were used to grow branched NCs in order to understand how their distributions direct the branching. Characterization of the products by multimode electron tomography and analysis of the NC morphologies at different overgrowth stages indicate that the branching patterns are directed by the seed defects, with the emergence of branches from the seed faces consistent with minimizing volumetric strain energy at the expense of surface energy. These results contrast with growth of branched NCs from single-crystalline seeds and provide a new platform for the synthesis of symmetrically branched plasmonic NCs. | ||||
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| Language | Wos | 000498760200001 | Publication Date | 2019-11-13 | |
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| ISSN | 1433-7851; 0570-0833 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 16.6 | Times cited | 23 | Open Access | OpenAccess |
| Notes | ; The authors thank Samantha Harvey for her initial observations of branched structures, Alexander Chen for his help with SAED, the staff of the Nanoscale Characterization Facility (Dr. Yi Yi), Electron Microscopy Center (Dr. David Morgan and Dr. Barry Stein), and Molecular Structure Center at Indiana University. J.S. recognizes a fellowship provided by the Indiana Space Grant Consortium. E.B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). This project has received funding to S.E.S. from the U.S. National Science Foundation (award numbers: 1602476 and 1904499) and Research Corporation for Scientific Advancement (2017 Frontiers in Research Excellence and Discovery Award) as well as to S.B. from the European Union's Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO). ; sygma | Approved | Most recent IF: 16.6; 2020 IF: 11.994 | ||
| Call Number | UA @ admin @ c:irua:165124 | Serial | 6293 | ||
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Smith, J.D.; Bladt, E.; Burkhart, J.A.C.; Winckelmans, N.; Koczkur, K.M.; Ashberry, H.M.; Bals, S.; Skrabalak, S.E. | ||||
| Title | Defect‐Directed Growth of Symmetrically Branched Metal Nanocrystals | Type | A1 Journal article | ||
| Year | 2020 | Publication | Angewandte Chemie (International ed. Print) | Abbreviated Journal | Angew. Chem. |
| Volume | 132 | Issue | 132 | Pages | 953-960 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Branched plasmonic nanocrystals (NCs) have attracted much attention due to electric field enhancements at their tips. Seeded growth provides routes to NCs with defined branching patterns and, in turn, near‐field distributions with defined symmetries. Here, a systematic analysis was undertaken in which seeds containing different distributions of planar defects were used to grow branched NCs in order to understand how their distributions direct the branching. Characterization of the products by multimode electron tomography and analysis of the NC morphologies at different overgrowth stages indicate that the branching patterns are directed by the seed defects, with the emergence of branches from the seed faces consistent with minimizing volumetric strain energy at the expense of surface energy. These results contrast with growth of branched NCs from single‐crystalline seeds and provide a new platform for the synthesis of symmetrically branched plasmonic NCs. | ||||
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| Language | Wos | 000505279500063 | Publication Date | 2020-01-07 | |
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| ISSN | 0044-8249 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | The authors thank Samantha Harvey for her initial observations of branched structures, Alexander Chen for his help with SAED, the staff of the Nanoscale Characterization Facility (Dr. Yi Yi),Electron Microscopy Center (Dr. David Morgan and Dr. Barry Stein), and Molecular Strucre Center at Indiana University. J.S. recognizes a fellowship provided by the Indiana Space Grant Consortium. E. B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). This project has received funding from the National Science Foundation (award number: 1602476), Research Corporation for Scietific Advancement (2017 Frontiers in Research Excellence and Discovery Award), and the European Union’s Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO).; sygma | Approved | Most recent IF: NA | ||
| Call Number | EMAT @ emat @c:irua:166581 | Serial | 6336 | ||
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| Author |
Smeulders, G.; van Oers, C.; Van Havenbergh, K.; Houthoofd, K.; Mertens, M.; Martens, J.A.; Bals, S.; Maes, B.U.W.; Meynen, V.; Cool, P. | ||||
| Title | Smart heating profiles for the synthesis of benzene bridged periodic mesoporous organosilicas | Type | A1 Journal article | ||
| Year | 2011 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 175 | Issue | Pages | 585-591 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY) | ||||
| Abstract | In this study the effects of the heating rate and heating time on the formation of crystal-like benzene bridged periodic mesoporous organosilicas (PMOs) are investigated. The time needed to heat up an autoclave during the hydrothermal treatment has shown to be crucial in the synthesis of PMOs, while the total duration of heating gave rise to only minor differences. By choosing a smart heating profile, superior PMO materials can be obtained in a short time. Different heating profiles in a range from one minute to one hour are adopted by microwave equipment and compared with conventional heating methods. The heating rate has a large influence on the porosity characteristics and the uniformity of the obtained particles. Moreover, two new alternative synthetic strategies to adopt the smart heating profile are presented, in order to give some possible solutions for the expensive microwave equipment. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lausanne | Editor | ||
| Language | Wos | 000297875900069 | Publication Date | 2011-10-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 7 | Open Access | |
| Notes | Fwo; Goa-Bof | Approved | Most recent IF: 6.216; 2011 IF: 3.461 | ||
| Call Number | UA @ lucian @ c:irua:93630 | Serial | 3044 | ||
| Permanent link to this record | |||||
| Author |
Smeulders, G.; Meynen, V.; van Baelen, G.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G.; Maes, B.U.W.; Cool, P. | ||||
| Title | Rapid microwave-assisted synthesis of benzene bridged periodic mesoporous organosilicas | Type | A1 Journal article | ||
| Year | 2009 | Publication | Journal of materials chemistry | Abbreviated Journal | J Mater Chem |
| Volume | 19 | Issue | 19 | Pages | 3042-3048 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY) | ||||
| Abstract | Following extended use in organic chemistry, microwave-assisted synthesis is gaining more importance in the field of inorganic chemistry, especially for the synthesis of nanoporous materials. It offers some major advantages such as a significant shortening of the synthesis time and an improved promotion of nucleation. In the research here reported, microwave technology is applied for the synthesis of benzene bridged PMOs (periodic mesoporous organosilicas). PMOs are one of the latest innovations in the field of hybrid ordered mesoporous materials and have attracted much attention because of their feasibility in electronics, catalysis, separation and sorption applications. The different synthesis steps (stirring, aging and extraction) of the classical PMO synthesis are replaced by microwave-assisted synthesis steps. The characteristics of the as-synthesized materials are evaluated by X-ray diffraction, N2-sorption, thermogravimetric analysis, scanning- and transmission electron microscopy. The microwave-assisted synthesis drastically reduces the synthesis time by more than 40 hours without any loss in structural properties, such as mesoscale and molecular ordering. The porosity of the PMO materials has even been improved by more than 25%. Moreover, the number of handling/transfer steps and amounts of chemicals and waste are drastically reduced. The study also shows that there is a clear time (1 to 3 hours) and temperature frame (373 K to 403 K) wherein synthesis of benzene bridged PMO is optimal. In conclusion, the microwave-assisted synthesis pathway allows an improved material to be obtained in a more economical way i.e. a much shorter time with fewer chemicals and less waste. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000265919300024 | Publication Date | 2009-03-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0959-9428;1364-5501; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 20 | Open Access | ||
| Notes | Fwo; Iwt | Approved | Most recent IF: NA | ||
| Call Number | UA @ lucian @ c:irua:76844 | Serial | 2810 | ||
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| Author |
Sliem, M.A.; Turner, S.; Heeskens, D.; Kalidindi, S.B.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A. | ||||
| Title | Preparation, microstructure characterization and catalytic performance of Cu/ZnO and ZnO/Cu composite nanoparticles for liquid phase methanol synthesis | Type | A1 Journal article | ||
| Year | 2012 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 14 | Issue | 22 | Pages | 8170-8178 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Stearate@Cu/ZnO nanocomposite particles with molar ratios of ZnO ∶ Cu = 2 and 5 are synthesized by reduction of the metalorganic Cu precursor [Cu{(OCH(CH3)CH2N(CH3)2)}2] in the presence of stearate@ZnO nanoparticles. In the case of ZnO ∶ Cu = 5, high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) combined with electron-energy-loss-spectroscopy (EELS) as well as attenuated total reflection Fourier transform infrared (ATR-IR) spectroscopy are used to localize the small amount of Cu deposited on the surface of 35 nm sized stearate@ZnO particles. For ZnO ∶ Cu = 2, the microstructure of the nanocomposites after catalytic activity testing is characterized by HAADF-STEM techniques. This reveals the construction of large Cu nanoparticles (2050 nm) decorated by small ZnO nanoparticles (35 nm). The catalytic activity of both composites for the synthesis of methanol from syn gas is evaluated. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000304102200033 | Publication Date | 2012-04-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 16 | Open Access | |
| Notes | Fwo | Approved | Most recent IF: 4.123; 2012 IF: 3.829 | ||
| Call Number | UA @ lucian @ c:irua:98377 | Serial | 2702 | ||
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| Author |
Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K. | ||||
| Title | Cephalosporin antibiotics : electrochemical fingerprints and core structure reactions investigated by LC-MSMS | Type | A1 Journal article | ||
| Year | 2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 91 | Issue | 3 | Pages | 2035-2041 |
| Keywords | A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre | ||||
| Abstract | Electrochemistry and exploiting electrochemical fingerprints is a potent approach to address newly emerging surveillance needs, for instance for antibiotics. However, a comprehensive insight in the electrochemical oxidation behaviour and mechanism is re-quired for this sensing strategy. To address the lack in knowledge of the voltammetric behaviour of the cephalosporins antibiotics, a selection of cephalosporin antibiotics and two main intermediates were subjected to an electrochemical study of their redox behaviour by means of pulsed voltammetric techniques and small-scale electrolysis combined with HPLC-MS/MS analyses. Sur-prisingly, the detected oxidation products did not fit the earlier suggested oxidation of the sulfur group to the corresponding sul-foxide. The influence of different side chains, both at the three and the seven position of the β-lactam core structure on the elec-trochemical fingerprint were investigated. Additional oxidation signals at lower potentials were elucidated and linked to different side chains. These signals were further exploited to allow simultaneous detection of different cephalosporins in one voltammetric sweep. These fundamental insights can become the building blocks for an new on-site screening method. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000458220300055 | Publication Date | 2019-01-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | 6 | Open Access | |
| Notes | ; The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, Grant 1S 37658 17N. ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ admin @ c:irua:156046 | Serial | 5497 | ||
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| Author |
Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K. | ||||
| Title | Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis | Type | A1 Journal article | ||
| Year | 2021 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 93 | Issue | 4 | Pages | 2394-2402 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre | ||||
| Abstract | The electrochemical detection of cephalosporins is a promising approach for the monitoring of cephalosporin levels in process waters. However, this class of antibiotics, like penicillins, is composed of chemically active molecules and susceptible to hydrolysis and aminolysis of the four membered β-lactam ring present. In order to develop a smart monitoring strategy for cephalosporins, the influence of degradation (hydrolysis and aminolysis) on the electrochemical fingerprint has to be taken into account. Therefore, an investigation was carried out to understand the changes of the voltammetric fingerprints upon acidic and alkaline degradation. Changes in fingerprints were correlated to the degradation pathways through the combination of square wave voltammetry and liquid chromatography quadrupole time-of-flight analysis. The characteristic electrochemical signals of the β-lactam ring disappeared upon hydrolysis. Additional oxidation signals that appeared after degradation were elucidated and linked to different degradation products, and therefore, enrich the voltammetric fingerprints with information of the state of the cephalosporins. The applicability of the electrochemical monitoring system was explored by the analysis of the intact and degraded industrial process waters containing the key intermediate 7-aminodeacetoxycephalosporanic acid (7-ADCA). Clearly, the intact process samples exhibited the expected core signals of 7-ADCA and could be quantified, while the degraded samples only showed the newly formed degradation products. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000618089100063 | Publication Date | 2021-01-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.32 | |||
| Call Number | UA @ admin @ c:irua:176206 | Serial | 7864 | ||
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| Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | On the relative stabilities of the linear and triangular forms of B3N | Type | A1 Journal article | ||
| Year | 1993 | Publication | Chemical physics | Abbreviated Journal | Chem Phys |
| Volume | 178 | Issue | Pages | 77-82 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1993MP94200006 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0301-0104; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.652 | Times cited | 9 | Open Access | |
| Notes | Approved | CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:6150 | Serial | 2453 | ||
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| Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | The structure, energetics, and harmonic vibrations of B3N | Type | A1 Journal article | ||
| Year | 1993 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 201 | Issue | Pages | 54-58 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1993KF37900010 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 20 | Open Access | |
| Notes | Approved | PHYSICS, APPLIED 28/145 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:6145 | Serial | 3302 | ||
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| Author |
Slaets, J.; Aghaei, M.; Ceulemans, S.; Van Alphen, S.; Bogaerts, A. | ||||
| Title | CO2and CH4conversion in “real” gas mixtures in a gliding arc plasmatron: how do N2and O2affect the performance? | Type | A1 Journal article | ||
| Year | 2020 | Publication | Green Chemistry | Abbreviated Journal | Green Chem |
| Volume | 22 | Issue | 4 | Pages | 1366-1377 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper we study dry reforming of methane (DRM) in a gliding arc plasmatron (GAP) in the presence of N<sub>2</sub>and O<sub>2</sub>. N<sub>2</sub>is added to create a stable plasma at equal fractions of CO<sub>2</sub>and CH<sub>4</sub>, and because emissions from industrial plants typically contain N<sub>2</sub>, while O<sub>2</sub>is added to enhance the process. We test different gas mixing ratios to evaluate the conversion and energy cost. We obtain conversions between 31 and 52% for CO<sub>2</sub>and between 55 and 99% for CH<sub>4</sub>, with total energy costs between 3.4 and 5.0 eV per molecule, depending on the gas mixture. This is very competitive when benchmarked with the literature. In addition, we present a chemical kinetics model to obtain deeper insight in the underlying plasma chemistry. This allows determination of the major reaction pathways to convert CO<sub>2</sub>and CH<sub>4</sub>, in the presence of O<sub>2</sub>and N<sub>2</sub>, into CO and H<sub>2</sub>. We show that N<sub>2</sub>assists in the CO<sub>2</sub>conversion, but part of the applied energy is also wasted in N<sub>2</sub>excitation. Adding O<sub>2</sub>enhances the CH<sub>4</sub>conversion, and lowers the energy cost, while the CO<sub>2</sub>conversion remains constant, and only slightly drops at the highest O<sub>2</sub>fractions studied, when CH<sub>4</sub>is fully oxidized into CO<sub>2</sub>. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000518034000032 | Publication Date | 2020-01-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.8 | Times cited | Open Access | OpenAccess | |
| Notes | H2020 European Research Council, 810182 ; Fonds Wetenschappelijk Onderzoek, GoF9618n 12M7118N ; We acknowledge financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and the FWO postdoctoral fellowship of M. A. (Grant number 12M7118N). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 9.8; 2020 IF: 9.125 | ||
| Call Number | PLASMANT @ plasmant @c:irua:167136 | Serial | 6339 | ||
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| Author |
Skaltsas, T.; Ke, X.; Bittencourt, C.; Tagmatarchis, N. | ||||
| Title | Ultrasonication induces oxygenated species and defects onto exfoliated graphene | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 117 | Issue | 44 | Pages | 23272-23278 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The effect of ultrasonication parameters, such as time and power applied, to exfoliate graphite in o-dichlorobenzene (o-DCB) and N-methyl-1,2-pyrrolidone (NMP) was examined. It was found that the concentration of graphene was higher in o-DCB, while its dispersibility was increased when sonication was applied for a longer period and/or at higher power. However, spectroscopic examination by X-ray photoelectron spectroscopy (XPS) revealed that ultrasonication causes defects and induces oxygen functional groups in the form of carboxylic acids and ethers/epoxides onto the graphene lattice. Additional proof for the latter arose from Raman, IR, and thermogravimetry studies. The carboxylic acids and ethers/epoxides onto exfoliated graphene were derived from air during ultrasonication and found independent of the solvent used for the exfoliation and the power and/or time ultrasonication applied. Quantitative evaluation of the amount of oxygenated species present on exfoliated graphene as performed by high-resolution XPS revealed that the relative oxygen percentage was higher when exfoliation was performed in NMP. Finally, the sonication time and/or power affected the oxygen content on exfoliated graphene, since extended ultrasonication resulted in a decrease in the oxygen content on exfoliated graphene, with a simultaneous increase of defected sp(3) carbon atoms. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000326845400090 | Publication Date | 2013-10-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 65 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | |||
| Call Number | UA @ lucian @ c:irua:112710 | Serial | 3797 | ||
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| Author |
Skaggs, C.M.; Kang, C.-J.; Perez, C.J.; Hadermann, J.; Emge, T.J.; Frank, C.E.; Pak, C.; Lapidus, S.H.; Walker, D.; Kotliar, G.; Kauzlarich, S.M.; Tan, X.; Greenblatt, M. | ||||
| Title | Ambient and high pressure CuNiSb₂ : metal-ordered and metal-disordered NiAs-type derivative pnictides | Type | A1 Journal article | ||
| Year | 2020 | Publication | Inorganic Chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 59 | Issue | 19 | Pages | 14058-14069 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P (3) over bar m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6(3)/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 degrees C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P (3) over bar m1 space group, corroborated by transmission electron microscopy. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000580381700028 | Publication Date | 2020-09-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 4.6 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.6; 2020 IF: 4.857 | |||
| Call Number | UA @ admin @ c:irua:174331 | Serial | 6714 | ||
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| Author |
Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
| Title | First-principles investigation of bilayer fluorographene | Type | A1 Journal article | ||
| Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 116 | Issue | 36 | Pages | 19240-19245 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1). | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000308631300022 | Publication Date | 2012-08-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 39 | Open Access | |
| Notes | ; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ; | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | ||
| Call Number | UA @ lucian @ c:irua:101842 | Serial | 1211 | ||
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Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V. | ||||
| Title | Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX? | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 43 | Pages | 26201-26210 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer. | ||||
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| Language | Wos | 000493865700019 | Publication Date | 2019-10-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:164664 | Serial | 6310 | ||
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| Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D. | ||||
| Title | Assessment of sulfur-functionalized MXenes for li-ion battery applications | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 39 | Pages | 21293-21304 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000577151900008 | Publication Date | 2020-09-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | 24 | Open Access | |
| Notes | ; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ; | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
| Call Number | UA @ admin @ c:irua:172693 | Serial | 6452 | ||
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| Author |
Singh, S.K.; Neek-Amal, M.; Peeters, F.M. | ||||
| Title | Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 140 | Issue | 7 | Pages | 074304-74309 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000332039900020 | Publication Date | 2014-02-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606;1089-7690; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 30 | Open Access | |
| Notes | ; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; | Approved | Most recent IF: 2.965; 2014 IF: 2.952 | ||
| Call Number | UA @ lucian @ c:irua:115857 | Serial | 1002 | ||
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| Author |
Singh, S.K.; Costamagna, S.; Neek-Amal, M.; Peeters, F.M. | ||||
| Title | Melting of partially fluorinated graphene : from detachment of fluorine atoms to large defects and random coils | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 118 | Issue | 8 | Pages | 4460-4464 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermomechanically more stable than graphene but at T-m approximate to 2800 K FFG transits to random coils which is almost 2 times lower than the melting temperature of graphene, i.e., 5300 K. For fluorinated graphene up to 30% ripples causes detachment of individual F-atoms around 2000 K, while for 40%-60% fluorination large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000332188100069 | Publication Date | 2014-01-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 16 | Open Access | |
| Notes | ; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-VI). Financial support from the Collaborative program MINCyT (Argentina)-FWO(Belgium) is also acknowledged. ; | Approved | Most recent IF: 4.536; 2014 IF: 4.772 | ||
| Call Number | UA @ lucian @ c:irua:128874 | Serial | 4600 | ||
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| Author |
Simon, Q.; Barreca, D.; Gasparotto, A.; Maccato, C.; Montini, T.; Gombac, V.; Fornasiero, P.; Lebedev, O.I.; Turner, S.; Van Tendeloo, G. | ||||
| Title | Vertically oriented CuO/ZnO nanorod arrays : from plasma-assisted synthesis to photocatalytic H2 production | Type | A1 Journal article | ||
| Year | 2012 | Publication | Journal of materials chemistry | Abbreviated Journal | J Mater Chem |
| Volume | 22 | Issue | 23 | Pages | 11739-11747 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | 1D CuO/ZnO nanocomposites were grown on Si(100) substrates by means of an original two-step synthetic strategy. ZnO nanorod (NR) arrays were initially deposited by plasma enhanced-chemical vapor deposition (PE-CVD) from an ArO2 atmosphere. Subsequently, tailored amounts of CuO were dispersed over zinc oxide matrices by radio frequency (RF)-sputtering of Cu from Ar plasmas, followed by thermal treatment in air. A thorough characterization of the obtained systems was carried out by X-ray photoelectron and X-ray excited-Auger electron spectroscopies (XPS and XE-AES), glancing incidence X-ray diffraction (GIXRD), field emission-scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDXS), atomic force microscopy (AFM), transmission electron microscopy (TEM), electron diffraction (ED) and energy filtered-TEM (EF-TEM). Pure and highly oriented CuO/ZnO NR arrays, free from ternary ZnCuO phases and characterized by a copper(II) oxide content controllable as a function of the adopted RF-power, were successfully obtained. Interestingly, the structural relationships between the two oxides at the CuO/ZnO interface were found to depend on the overall CuO loading. The obtained nanocomposites displayed promising photocatalytic performances in H2 production by reforming of ethanolwater solutions under simulated solar illumination, paving the way to the sustainable conversion of solar light into chemical energy. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000304351400046 | Publication Date | 2012-04-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0959-9428;1364-5501; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 74 | Open Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:98382 | Serial | 3840 | ||
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| Author |
Shpanchenko, R.V.; Tsirlin, A.A.; Kondakova, E.S.; Antipov, E.V.; Bougerol, C.; Hadermann, J.; Van Tendeloo, G.; Sakurai, H.; Takayama-Muromachi, E. | ||||
| Title | New germanates RCrGeO5 (R=NdEr, Y): synthesis, structure, and properties | Type | A1 Journal article | ||
| Year | 2008 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 181 | Issue | 9 | Pages | 2433-2441 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The new complex germanates RCrGeO5 (R=NdEr, Y) have been synthesized and investigated by means of X-ray powder diffraction, electron microscopy, magnetic susceptibility and specific heat measurements. All the compounds are isostructural and crystallize in the orthorhombic symmetry, space group Pbam, and Z=4. The crystal structure of RCrGeO5, as refined using X-ray powder diffraction data, includes infinite chains built by edge-sharing Cr+3O6 octahedra with two alternating Cr−Cr distances. The chains are combined into a three-dimensional framework by Ge2O8 groups consisting of two edge-linked square pyramids oriented in opposite directions. The resulting framework contains pentagonal channels where rare-earth elements are located. Thus, RCrGeO5 germanates present new examples of RMn2O5-type compounds and show ordering of Cr+3 and Ge+4 cations. Electron diffraction as well as high-resolution electron microscopy confirm the structure solution. Magnetic susceptibility data for R=Nd, Sm, and Eu are qualitatively consistent with the presence of isolated 3d (antiferromagnetically coupled Cr+3 cations) and 4f (R+3) spin subsystems in the RCrGeO5 compounds. NdCrGeO5 undergoes long-range magnetic ordering at 2.6 K, while SmCrGeO5 and EuCrGeO5 do not show any phase transitions down to 2 K. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000259415800047 | Publication Date | 2008-06-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-4596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.299 | Times cited | 6 | Open Access | |
| Notes | Approved | Most recent IF: 2.299; 2008 IF: 1.910 | |||
| Call Number | UA @ lucian @ c:irua:72948 | Serial | 2314 | ||
| Permanent link to this record | |||||
| Author |
Shpanchenko, R.V.; Tsirlin, A.A.; Hadermann, J.; Antipov, E.V. | ||||
| Title | Synthesis and crystal structure of new titanyl phosphate Sr2TiO(PO4)2 | Type | A1 Journal article | ||
| Year | 2008 | Publication | Russian chemical bulletin | Abbreviated Journal | Russ Chem B+ |
| Volume | 57 | Issue | 3 | Pages | 552-556 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | New strontium titanyl phosphate Sr2TiO(PO4)2 (1) was synthesized and characterized by X-ray powder diffraction, electron diffraction, high-resolution electron microscopy, and band structure calculations. Titanyl phosphate 1 is isostructural with vanadyl phosphate Sr2VO(PO4)2 and has a layered structure. The titanium atoms are shifted from the centers of the TiO6 octahedra and form short (1.74 Å) titanyl bonds. The structure of 1 is an unusual example of the disordered orientation of the chains formed by TiO6 octahedra in complex titanium phosphates. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000263566900015 | Publication Date | 2009-03-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1066-5285;1573-9171; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 0.529 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 0.529; 2008 IF: 0.469 | |||
| Call Number | UA @ lucian @ c:irua:73712 | Serial | 3423 | ||
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