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| Author | De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A. | ||||
| Title | Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chemical Engineering Journal |
| Volume | 488 | Issue | Pages | 150838 | |
| Keywords | A1 Journal Article; Gas conversion Dry reforming of methane Ammonia Microdischarges Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma catalysis is a rapidly growing field, often employing a packed-bed dielectric barrier discharge plasma reactor. Such dielectric barrier discharges are complex, especially when a packing material (e.g., a catalyst) is introduced in the discharge volume. Catalysts are known to affect the plasma discharge, though the underlying mechanisms influencing the plasma physics are not fully understood. Moreover, the effect of the catalysts on the plasma discharge and its subsequent effect on the overall performance is often overlooked. In this work, we deliberately design and synthesize catalysts to affect the plasma discharge in different ways. These Ni or Co alumina-based catalysts are used in plasma-catalytic dry reforming of methane and ammonia synthesis. Our work shows that introducing a metal to the dielectric packing can affect the plasma discharge, and that the distribution of the metal is crucial in this regard. Further, the altered discharge can greatly influence the overall performance. In an atmospheric pressure dielectric barrier discharge reactor, this apparently more uniform plasma yields a significantly better performance for ammonia synthesis compared to the more conventional filamentary discharge, while it underperforms in dry reforming of methane. This study stresses the importance of analyzing the plasma discharge in plasma catalysis experiments. We hope this work encourages a more critical view on the plasma discharge characteristics when studying various catalysts in a plasma reactor. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-03-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record | |
| Impact Factor | 15.1 | Times cited  |
Open Access | ||
| Notes | This research was supported through long-term structural funding (Methusalem FFB15001C) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme with grant agreement No 810182 (SCOPE ERC Synergy project) and with grant agreement No 815128 (REALNANO). We acknowledge the practical contribution of Senne Van Doorslaer. | Approved | Most recent IF: 15.1; 2024 IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:205154 | Serial | 9115 | ||
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| Author | Gorbanev, Y.; Fedirchyk, I.; Bogaerts, A. | ||||
| Title | Plasma catalysis in ammonia production and decomposition: Use it, or lose it? | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Current Opinion in Green and Sustainable Chemistry | Abbreviated Journal | Current Opinion in Green and Sustainable Chemistry |
| Volume | 47 | Issue | Pages | 100916 | |
| Keywords | A1 Journal Article; Plasma Nitrogen fixation Ammonia Plasma catalysis Production and decomposition; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The combination of plasma with catalysis for the synthesis and decomposition of NH3 is an attractive route to the production of carbon-neutral fertiliser and energy carriers and its conversion into H2. Recent years have seen fast developments in the field of plasma-catalytic NH3 life cycle. This work summarises the most recent advances in plasma-catalytic and related NH3-focussed processes, identifies some of the most important discoveries, and addresses plausible strategies for future developments in plasma-based NH3 technology. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-03-29 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2452-2236 | ISBN | Additional Links | ||
| Impact Factor | 9.3 | Times cited |
Open Access | ||
| Notes | The work was supported by the Fund for Scientific Research (FWO) Flanders Bioeconomy project (grant G0G2322N) funded by the European Union-NextGe- nerationEU, the HyPACT project funded by the Belgian Energy Transition Fund, and the MSCA4Ukraine project 1233629 funded by the European Union. | Approved | Most recent IF: 9.3; 2024 IF: NA | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9117 | ||
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| Author | Cai, Y.; Mei, D.; Chen, Y.; Bogaerts, A.; Tu, X. | ||||
| Title | Machine learning-driven optimization of plasma-catalytic dry reforming of methane | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Journal of Energy Chemistry | Abbreviated Journal | Journal of Energy Chemistry |
| Volume | 96 | Issue | Pages | 153-163 | |
| Keywords | A1 Journal Article; Plasma catalysis Machine learning Process optimization Dry reforming of methane Syngas production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | This study investigates the dry reformation of methane (DRM) over Ni/Al2O3 catalysts in a dielectric barrier discharge (DBD) non-thermal plasma reactor. A novel hybrid machine learning (ML) model is developed to optimize the plasma-catalytic DRM reaction with limited experimental data. To address the non-linear and complex nature of the plasma-catalytic DRM process, the hybrid ML model integrates three well-established algorithms: regression trees, support vector regression, and artificial neural networks. A genetic algorithm (GA) is then used to optimize the hyperparameters of each algorithm within the hybrid ML model. The ML model achieved excellent agreement with the experimental data, demonstrating its efficacy in accurately predicting and optimizing the DRM process. The model was subsequently used to investigate the impact of various operating parameters on the plasma-catalytic DRM performance. We found that the optimal discharge power (20 W), CO2/CH4 molar ratio (1.5), and Ni loading (7.8 wt%) resulted in the maximum energy yield at a total flow rate of 51 mL/min. Furthermore, we investigated the relative significance of each operating parameter on the performance of the plasmacatalytic DRM process. The results show that the total flow rate had the greatest influence on the conversion, with a significance exceeding 35% for each output, while the Ni loading had the least impact on the overall reaction performance. This hybrid model demonstrates a remarkable ability to extract valuable insights from limited datasets, enabling the development and optimization of more efficient and selective plasma-catalytic chemical processes. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-04-25 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-4956 | ISBN | Additional Links | ||
| Impact Factor | 13.1 | Times cited |
Open Access | ||
| Notes | This project received funding from the European Union’s Hori- zon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 813393. | Approved | Most recent IF: 13.1; 2024 IF: 2.594 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9124 | ||
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| Author | Xu, W.; Van Alphen, S.; Galvita, V.V.; Meynen, V.; Bogaerts, A. | ||||
| Title | Effect of Gas Composition on Temperature and CO2Conversion in a Gliding Arc Plasmatron reactor: Insights for Post‐Plasma Catalysis from Experiments and Computation | Type | A1 Journal Article | ||
| Year | 2024 | Publication | ChemSusChem | Abbreviated Journal | ChemSusChem |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; CO2 conversion · Plasma · Gliding arc plasmatron · Temperature profiles · Computational modelling; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma‐based CO<sub>2</sub>conversion has attracted increasing interest. However, to understand the impact of plasma operation on post‐plasma processes, we studied the effect of adding N<sub>2</sub>, N<sub>2</sub>/CH<sub>4</sub>and N<sub>2</sub>/CH<sub>4</sub>/H<sub>2</sub>O to a CO<sub>2</sub>gliding arc plasmatron (GAP) to obtain valuable insights into their impact on exhaust stream composition and temperature, which will serve as feed gas and heat for post‐plasma catalysis (PPC). Adding N<sub>2</sub>improves the CO<sub>2</sub>conversion from 4 % to 13 %, and CH<sub>4</sub>addition further promotes it to 44 %, and even to 61 % at lower gas flow rate (6 L/min), allowing a higher yield of CO and hydrogen for PPC. The addition of H<sub>2</sub>O, however, reduces the CO<sub>2</sub>conversion from 55 % to 22 %, but it also lowers the energy cost, from 5.8 to 3 kJ/L. Regarding the temperature at 4.9 cm post‐plasma, N<sub>2</sub>addition increases the temperature, while the CO<sub>2</sub>/CH<sub>4</sub>ratio has no significant effect on temperature. We also calculated the temperature distribution with computational fluid dynamics simulations. The obtained temperature profiles (both experimental and calculated) show a decreasing trend with distance to the exhaust and provide insights in where to position a PPC bed. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001200297300001 | Publication Date | 2024-04-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.4 | Times cited |
Open Access | ||
| Notes | We acknowledge the VLAIO Catalisti Moonshot project D2M and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692) for financial support. We acknowledge Gilles Van Loon for his help to make the quartz and steel devices for the reactor. Vladimir V. Galvita also acknowledges a personal grant from the Research Fund of Ghent University (BOF; 01N16319). | Approved | Most recent IF: 8.4; 2024 IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @c:irua:205101 | Serial | 9128 | ||
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| Author | Van Gordon, K.; Ni, B.; Girod, R.; Mychinko, M.; Bevilacqua, F.; Bals, S.; Liz‐Marzán, L.M. | ||||
| Title | Single Crystal and Pentatwinned Gold Nanorods Result in Chiral Nanocrystals with Reverse Handedness | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Angewandte Chemie International Edition | Abbreviated Journal | Angew Chem Int Ed |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Handedness is an essential attribute of chiral nanocrystals, having a major influence on their properties. During chemical growth, the handedness of nanocrystals is usually tuned by selecting the corresponding enantiomer of chiral molecules involved in asymmetric growth, often known as chiral inducers. We report that, even using the same chiral inducer enantiomer, the handedness of chiral gold nanocrystals can be reversed by using Au nanorod seeds with either single crystalline or pentatwinned structure. This effect holds for chiral growth induced both by amino acids and by chiral micelles. Although it was challenging to discern the morphological handedness for<italic>L</italic>‐cystine‐directed particles, even using electron tomography, both cases showed circular dichroism bands of opposite sign, with nearly mirrored chiroptical signatures for chiral micelle‐directed growth, along with quasi‐helical wrinkles of inverted handedness. These results expand the chiral growth toolbox with an effect that might be exploited to yield a host of interesting morphologies with tunable optical properties. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-24 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1433-7851 | ISBN | Additional Links | ||
| Impact Factor | 16.6 | Times cited |
Open Access | ||
| Notes | Ana Sánchez-Iglesias is acknowledged for support in the synthesis of pentatwinned gold nanorods. The authors acknowledge financial support by the European Research Council (ERC CoG No. 815128 REALNANO to S.B.), from MCIN/AEI/10.13039/501100011033 (Grant PID2020- 117779RB-I00 to L.M.L.-M and FPI Fellowship PRE2021- 097588 to K.V.G.), and by KU Leuven (C14/22/085). This work has been funded by the European Union under Project 101131111—DELIGHT. Funding for open access charge: Universidade de Vigo/ CRUE-CISUG. | Approved | Most recent IF: 16.6; 2024 IF: 11.994 | ||
| Call Number | EMAT @ emat @ | Serial | 9129 | ||
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| Author | Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. | ||||
| Title | Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2 | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chemical Engineering Journal |
| Volume | 492 | Issue | Pages | 152006 | |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-09 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | ||
| Impact Factor | 15.1 | Times cited |
Open Access | ||
| Notes | This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182–SCOPE ERC Synergy project, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. | Approved | Most recent IF: 15.1; 2024 IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9132 | ||
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| Author | Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. | ||||
| Title | Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation | Type | A1 Journal Article | ||
| Year | 2024 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 128 | Issue | 21 | Pages | 8611-8620 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | ||
| Impact Factor | 3.7 | Times cited |
Open Access | ||
| Notes | H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; | Approved | Most recent IF: 3.7; 2024 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9248 | ||
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| Author | Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | An ab initio study of the C3+ cation using multireference methods | Type | A1 Journal article | ||
| Year | 1991 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 95 | Issue | Pages | 6530-6534 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.952 | Times cited |
Open Access | ||
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:720 | Serial | 39 | ||
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| Author | Lemberge, P.; Deraedt, I.; Janssens, K.; van Espen, P. | ||||
| Title | Quantitative analysis of 16-17th century archaeological glass vessels using PLS regression of EPXMA and μ-XRF data | Type | A1 Journal article | ||
| Year | 2000 | Publication | Journal of chemometrics | Abbreviated Journal | J Chemometr |
| Volume | 14 | Issue | Pages | 751-763 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3) | ||||
| Abstract | |||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000090065100026 | Publication Date | 2002-09-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0886-9383 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.884 | Times cited |
Open Access | ||
| Notes | Approved | Most recent IF: 1.884; 2000 IF: 2.081 | |||
| Call Number | UA @ admin @ c:irua:32405 | Serial | 5793 | ||
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| Author | Goemans, M.; Clarysse, P.; Joannès, J.; de Clercq, P.; Lenaerts, S.; Matthys, K.; Boels, K. | ||||
| Title | Catalytic Nox reduction with simultaneous dioxin and furan oxidation | Type | A1 Journal article | ||
| Year | 2004 | Publication | Chemosphere | Abbreviated Journal | Chemosphere |
| Volume | 54 | Issue | 9 | Pages | 1357-1365 |
| Keywords | A1 Journal article | ||||
| Abstract | The engineering, construction, performance and running costs of a catalytic flue gas cleaning component in the low dust area of a municipal waste incinerator is discussed. For this purpose, the case study of a Flemish incineration plant is presented, covering the history, the design procedure of the catalyst, relevant process data and the financial aspects. A reliable PCDD/F-destruction by means of oxidation by the catalyst to typical values of 0.001 ng TEQ/Nm3 has been demonstrated. At the same time, NOx− and CO-emissions are reduced by 90% and 20% to about 50 mg/Nm3 and below 10 mg/Nm3, respectively. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000188293500011 | Publication Date | 2003-12-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0045-6535; 1879-1298 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles | |
| Impact Factor | 4.208 | Times cited |
Open Access | ||
| Notes | Approved | Most recent IF: 4.208; 2004 IF: 2.359 | |||
| Call Number | UA @ admin @ c:irua:82011 | Serial | 5931 | ||
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| Author | Goemans, M.; Clarysse, P.; Joannès, J.; de Clercq, P.; Lenaerts, S.; Matthys, K.; Boels, K. | ||||
| Title | Catalytic Nox reduction with simultaneous dioxin and furan oxidation | Type | A1 Journal article | ||
| Year | 2003 | Publication | Chemosphere | Abbreviated Journal | Chemosphere |
| Volume | 50 | Issue | 4 | Pages | 489-497 |
| Keywords | A1 Journal article | ||||
| Abstract | The engineering, construction, performance and running costs of a catalytic flue gas cleaning component in the low dust area of a municipal waste incinerator is discussed. For this purpose, the case study of a Flemish incineration plant is presented, covering the history, the design procedure of the catalyst, relevant process data and the financial aspects. A reliable PCDD/F-destruction by means of oxidation by the catalyst to typical values of 0.001 ng TEQ/N m3 has been demonstrated. At the same time, NOx- and CO-emissions are reduced by 90% and 20% to about 50 mg/N m3 and below 10 mg/N m3, respectively. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000180078200004 | Publication Date | 2002-12-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0045-6535; 1879-1298 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles | |
| Impact Factor | 4.208 | Times cited |
Open Access | ||
| Notes | Approved | Most recent IF: 4.208; 2003 IF: 1.904 | |||
| Call Number | UA @ admin @ c:irua:82010 | Serial | 5932 | ||
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| Author | Borah, R.; Verbruggen, S.W. | ||||
| Title | Coupled plasmon modes in 2D gold nanoparticle clusters and their effect on local temperature control | 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 | 50 | Pages | 30594-30603 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, close-packed two-dimensional (2D) clusters of spherical nanoparticles present an important composite system that promises numerous applications. The present study probes the collective plasmonic characteristics and resulting photothermal behavior of close-packed 2D Au nanoparticle clusters to delineate the effects of the cluster size, interparticle distance, and particle size. Smaller nanoparticles (20 and 40 nm in diameter) that exhibit low individual scattering and high absorption were considered for their relevance to photothermal applications. In contrast to typical literature studies, the present study compares the optical response of clusters of different sizes ranging from a single nanoparticle up to large assemblies of 61 nanoparticles. Increasing the cluster size induces significant changes to the spectral position and optophysical characteristics. Based on the model outcome, an optimal cluster size for maximum absorption per nanoparticle is also determined for enhanced photothermal effects. The effect of the particle size and interparticle distance is investigated to elucidate the nature of interaction in terms of near-field and far-field coupling. The photothermal effect resulting from absorption is compared for different cluster sizes and interparticle distances considering a homogeneous water medium. A strong dependence of the steady-state temperature of the nanoparticles on the cluster size, particle position in the cluster, incident light polarization, and interparticle distance provides new physical insight into the local temperature control of plasmonic nanostructures. | ||||
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| Language | Wos | 000503919500061 | Publication Date | 2019-11-20 | |
| 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:164530 | Serial | 5938 | ||
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| Author | Delabie, L.; Honoré, M.; Lenaerts, S.; Huyberechts, G.; Roggen, J.; Maes, G. | ||||
| Title | The effect of sintering and Pd-doping on the conversion of CO to CO2 on SnO2 gas sensor materials | Type | A1 Journal article | ||
| Year | 1997 | Publication | Sensors And Actuators B-Chemical | Abbreviated Journal | Sensor Actuat B-Chem |
| Volume | 44 | Issue | Pages | 446-451 | |
| Keywords | A1 Journal article | ||||
| Abstract | The principal aim of this work is to study the effect of the processes of sintering and Pd doping of SnO2 gas sensor materials on the conversion of CO to CO2. For this purpose, the gas phase above screen printed sensor material is investigated using FTIR spectroscopy, while surface area, porosity and particle size measurements are performed on the SnO2 powders. During sintering, larger agglomerates of primary particles are formed, which results in a larger conversion degree of CO. The effect of Pd doping of the tin dioxide film on the CO conversion is more pronounced. The transformation of CO starts at a lower temperature and the conversion degree increases remarkably. | ||||
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| Language | Wos | 000071717900035 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-4005 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles | |
| Impact Factor | 5.401 | Times cited |
Open Access | ||
| Notes | Approved | Most recent IF: 5.401; 1997 IF: 0.858 | |||
| Call Number | UA @ admin @ c:irua:82017 | Serial | 5947 | ||
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| Author | Moro, G.; Bottari, F.; Liberi, S.; Covaceuszach, S.; Cassetta, A.; Angelini, A.; De Wael, K.; Moretto, L.M. | ||||
| Title | Covalent immobilization of delipidated human serum albumin on poly(pyrrole-2-carboxylic) acid film for the impedimetric detection of perfluorooctanoic acid | Type | A1 Journal article | ||
| Year | 2020 | Publication | Bioelectrochemistry | Abbreviated Journal | Bioelectrochemistry |
| Volume | 134 | Issue | Pages | 107540 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | The immobilization of biomolecules at screen printed electrodes for biosensing applications is still an open challenge. To enrich the toolbox of bioelectrochemists, graphite screen printed electrodes (G-SPE) were modified with an electropolymerized film of pyrrole-2-carboxilic acid (Py-2-COOH), a pyrrole derivative rich in carboxylic acid functional groups. These functionalities are suitable for the covalent immobilization of biomolecular recognition layers. The electropolymerization was first optimized to obtain stable and conductive polymeric films, comparing two different electrolytes: sodium dodecyl sulphate (SDS) and sodium perchlorate. The G-SPE modified with Py-2-COOH in 0.1 M SDS solution showed the required properties and were further tested. A proof-of-concept study for the development of an impedimetric sensor for perfluorooctanoic acid (PFOA) was carried out using the delipidated human serum albumin (hSA) as bioreceptor. The data interpretation was supported by size exclusion chromatography and small-angle X-ray scattering (SEC-SAXS) analysis of the bioreceptor-target complex and the preliminary results suggest the possibility to further develop this biosensing strategy for toxicological and analytical studies. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000579727300004 | Publication Date | 2020-04-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1567-5394 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5 | Times cited |
Open Access | ||
| Notes | Approved | Most recent IF: 5; 2020 IF: 3.346 | |||
| Call Number | UA @ admin @ c:irua:172494 | Serial | 6477 | ||
| Permanent link to this record | |||||
| Author | Bottari, F.; Daems, E.; de Vries, A.-M.; Van Wielendaele, P.; Trashin, S.; Blust, R.; Sobott, F.; Madder, A.; Martins, J.C.; De Wael, K. | ||||
| Title | Do aptamers always bind? The need for a multifaceted analytical approach when demonstrating binding affinity between aptamer and low molecular weight compounds | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of The American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | 142 | Issue | 46 | Pages | jacs.0c08691-19630 |
| Keywords | A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Medical Biochemistry | ||||
| Abstract | In this manuscript, we compare different analytical methodologies to validate or disprove the binding capabilities of aptamer sequences. This was prompted by the lack of a universally accepted and robust quality control protocol for the characterization of aptamer performances coupled with the observation of independent yet inconsistent data sets in the literature. As an example, we chose three aptamers with a reported affinity in the nanomolar range for ampicillin, a β-lactam antibiotic, used as biorecognition elements in several detection strategies described in the literature. Application of a well-known colorimetric assay based on aggregation of gold nanoparticles (AuNPs) yielded conflicting results with respect to the original report. Therefore, ampicillin binding was evaluated in solution using isothermal titration calorimetry (ITC), native nano-electrospray ionization mass spectrometry (native nESI-MS), and 1H-nuclear magnetic resonance spectroscopy (1H NMR). By coupling the thermodynamic data obtained with ITC with the structural information on the binding event given by native nESI-MS and 1H NMR we could verify that none of the ampicillin aptamers show any specific binding with their intended target. The effect of AuNPs on the binding event was studied by both ITC and 1H NMR, again without providing positive evidence of ampicillin binding. To validate the performance of our analytical approach, we investigated two well-characterized aptamers for cocaine/quinine (MN4), chosen for its nanomolar range affinity, and l-argininamide (1OLD) to show the versatility of our approach. The results clearly indicate the need for a multifaceted analytical approach, to unequivocally establish the actual detection potential and performance of aptamers aimed at small organic molecules. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000592911000024 | Publication Date | 2020-11-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 15 | Times cited |
Open Access | ||
| Notes | Approved | Most recent IF: 15; 2020 IF: 13.858 | |||
| Call Number | UA @ admin @ c:irua:173136 | Serial | 6488 | ||
| Permanent link to this record | |||||
| 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. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| 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 | ||
| Permanent link to this record | |||||
| Author | Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J. | ||||
| Title | Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art | Type | A1 Journal article | ||
| Year | 2021 | Publication | Coordination Chemistry Reviews | Abbreviated Journal | Coordin Chem Rev |
| Volume | 430 | Issue | Pages | 213655 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000615299000008 | Publication Date | 2020-12-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0010-8545 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.324 | Times cited |
Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 13.324 | |||
| Call Number | UA @ admin @ c:irua:176731 | Serial | 6715 | ||
| Permanent link to this record | |||||
| Author | Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J. | ||||
| Title | Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Solid State Chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 295 | Issue | Pages | 121914 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Polycrystalline samples of A(2)LaFe(2)SbO(9) (A = Ca, Sr, Ba) perovskites appeared monophasic to X-ray or neutron powder diffraction but a single-crystal study utilising transmission electron microscopy revealed a greater level of complexity. Although local charge balance is maintained, compositional and structural variations are present among and within the submicron-sized crystals. Despite the inhomogeneity, A = Ca is monophasic with a partially-ordered distribution of Fe3+ and Sb5+ cations across two crystallographically-distinct octahedral sites, i.e. Ca2La(Fe1.25Sb0.25)(2d) (Fe0.75Sb0.75)(2c)O-9. For A = Sr or Ba, the inhomogeneities result in differences in the filling patterns of the octahedra and the ordering of the B cations. Particles of A = Sr contain a phase (Fe:Sb similar to 2:1) without B cation ordering and one (Fe:Sb similar to 1:1) with B cation ordering. Monophasic A = Ba lacks long-range cation order although ordered nanodomains are present within the disordered phase. The temperature dependence of the magnetic properties of each sample is discussed. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000615711800013 | Publication Date | 2020-12-17 | |
| 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 |
Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.299 | |||
| Call Number | UA @ admin @ c:irua:176663 | Serial | 6739 | ||
| Permanent link to this record | |||||
| Author | Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C. | ||||
| Title | Modeling the physicochemical properties of natural deep eutectic solvents : a review | Type | A1 Journal article | ||
| Year | 2020 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume | 13 | Issue | 15 | Pages | 3789-3804 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE) | ||||
| Abstract | Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000541499100001 | Publication Date | 2020-05-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.4 | Times cited |
Open Access | ||
| Notes | Approved | Most recent IF: 8.4; 2020 IF: 7.226 | |||
| Call Number | UA @ admin @ c:irua:168851 | Serial | 6770 | ||
| Permanent link to this record | |||||
| Author | Cui, W.; Hu, Z.-Y.; Unocic, R.R.; Van Tendeloo, G.; Sang, X. | ||||
| Title | Atomic defects, functional groups and properties in MXenes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chinese Chemical Letters | Abbreviated Journal | Chinese Chem Lett |
| Volume | 32 | Issue | 1 | Pages | 339-344 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | MXenes, a new family of functional two-dimensional (2D) materials, have shown great potential for an extensive variety of applications within the last decade. Atomic defects and functional groups in MXenes are known to have a tremendous influence on the functional properties. In this review, we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes, and how to control them to directly influence various properties (e.g., electron transport, Li' adsorption, hydrogen evolution reaction (HER) activity, and magnetism) of 2D MXenes materials. Dynamic structural transformations such as oxidation and growth induced by atomic defects in MXenes are also discussed. The review thus provides perspectives on property optimization through atomic defect engineering, and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes. (C) 2020 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000618541800057 | Publication Date | 2020-04-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1001-8417 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.932 | Times cited |
Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 1.932 | |||
| Call Number | UA @ admin @ c:irua:177568 | Serial | 6777 | ||
| Permanent link to this record | |||||
| Author | Bhaskar, G.; Gvozdetskyi, V.; Batuk, M.; Wiaderek, K.M.; Sun, Y.; Wang, R.; Zhang, C.; Carnahan, S.L.; Wu, X.; Ribeiro, R.A.; Bud'ko, S.L.; Canfield, P.C.; Huang, W.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J., V | ||||
| Title | Topochemical deintercalation of Li from layered LiNiB : toward 2D MBene | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | 143 | Issue | 11 | Pages | 4213-4223 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li similar to 0.5NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state Li-7 and B-1(1) NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of (Li similar to 0.5NiB) and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB](2) and Li[NiB](3) compositions. The crystal structure of Li similar to 0.5NiB is best described as an intergrowth of the ordered single [NiB], double [NiB](2), or triple [NiB](3) layers alternating with single Li layers; this explains its structural complexity. The formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperature-independent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li similar to 0.5NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB). | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000634761500021 | Publication Date | 2021-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited |
Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 13.858 | |||
| Call Number | UA @ admin @ c:irua:177697 | Serial | 6790 | ||
| Permanent link to this record | |||||
| Author | Feng, H.L.; Kang, C.-J.; Manuel, P.; Orlandi, F.; Su, Y.; Chen, J.; Tsujimoto, Y.; Hadermann, J.; Kotliar, G.; Yamaura, K.; McCabe, E.E.; Greenblatt, M. | ||||
| Title | Antiferromagnetic order breaks inversion symmetry in a metallic double perovskite, Pb₂NiOsO₆ | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemistry Of Materials | Abbreviated Journal | Chem Mater |
| Volume | 33 | Issue | 11 | Pages | 4188-4195 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | A polycrystalline sample of Pb2NiOsO6 was synthesized under high-pressure (6 GPa) and high-temperature (1575 K) conditions. Pb2NiOsO6 crystallizes in a monoclinic double perovskite structure with a centrosymmetric space group P2(1)/n at room temperature. Pb2NiOsO6 is metallic down to 2 K and shows a single antiferromagnetic (AFM) transition at T-N = 58 K. Pb2NiOsO6 is a new example of a metallic and AFM oxide with three-dimensional connectivity. Neutron powder diffraction and first-principles calculation studies indicate that both Ni and Os moments are ordered below T-N and the AFM magnetic order breaks inversion symmetry. This loss of inversion symmetry driven by AFM order is unusual in metallic systems, and the 3d-Sd double-perovskite oxides represent a new class of noncentrosymmetric AFM metallic oxides. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000661521800032 | Publication Date | 2021-05-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756; 1520-5002 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited |
Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 9.466 | |||
| Call Number | UA @ admin @ c:irua:179679 | Serial | 6854 | ||
| Permanent link to this record | |||||
| Author | Golovachev, I.B.; Mychinko, M.Y.; Volkova, N.E.; Gavrilova, L.Y.; Raveau, B.; Maignan, A.; Cherepanov, V.A. | ||||
| Title | Effect of cobalt content on the properties of quintuple perovskites Sm₂Ba₃Fe₅-xCoxO₁₅-δ | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Solid State Chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 301 | Issue | Pages | 122324 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Quintuple perovskites Sm2Ba3Fe5-xCoxO15-delta = 0.5, 1.0 and 1.5) have been prepared by glycerin-nitrate tech- nique in air. The phase purity was confirmed by XRD. Partial substitution of Co for Fe decreases the oxygen content and thus the mean oxidation state of 3d-metals. It also slightly decreases the thermal expansion coefficient of oxides. Positive value of the Seebeck coefficient confirmed p-type conductivity, though the thermopower decreases as the Co content increases. The temperature dependence of electrical conductivity reveals a maximum at 550-750 degrees C. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000684543700028 | Publication Date | 2021-06-03 | |
| 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 |
Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.299 | |||
| Call Number | UA @ admin @ c:irua:181656 | Serial | 6864 | ||
| Permanent link to this record | |||||
| Author | Gonzalez-Nelson, A.; Mula, S.; Simenas, M.; Balciunas, S.; Altenhof, A.R.; Vojvodin, C.S.; Canossa, S.; Banys, J.; Schurko, R.W.; Coudert, F.-X.; van der Veen, M.A. | ||||
| Title | Emergence of coupled rotor dynamics in metal-organic frameworks via tuned steric interactions | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | 143 | Issue | 31 | Pages | 12053-12062 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The organic components in metal-organic frameworks (MOFs) are unique: they are embedded in a crystalline lattice, yet, as they are separated from each other by tunable free space, a large variety of dynamic behavior can emerge. These rotational dynamics of the organic linkers are especially important due to their influence over properties such as gas adsorption and kinetics of guest release. To fully exploit linker rotation, such as in the form of molecular machines, it is necessary to engineer correlated linker dynamics to achieve their cooperative functional motion. Here, we show that for MIL-53, a topology with closely spaced rotors, the phenylene functionalization allows researchers to tune the rotors' steric environment, shifting linker rotation from completely static to rapid motions at frequencies above 100 MHz. For steric interactions that start to inhibit independent rotor motion, we identify for the first time the emergence of coupled rotation modes in linker dynamics. These findings pave the way for function-specific engineering of gear-like cooperative motion in MOFs. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000684581100022 | Publication Date | 2021-07-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited |
Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 13.858 | |||
| Call Number | UA @ admin @ c:irua:180504 | Serial | 6867 | ||
| Permanent link to this record | |||||
| Author | Bartholomeeusen, E.; De Cremer, G.; Kennes, K.; Hammond, C.; Hermans, I.; Lu, J.-B.; Schryvers, D.; Jacobs, P.A.; Roeffaers, M.B.J.; Hofkens, J.; Sels, B.F.; Coutino-Gonzalez, E. | ||||
| Title | Optical encoding of luminescent carbon nanodots in confined spaces | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemical Communications | Abbreviated Journal | Chem Commun |
| Volume | 57 | Issue | 90 | Pages | 11952-11955 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Stable emissive carbon nanodots were generated in zeolite crystals using near infrared photon irradiation gradually converting the occluded organic template, originally used to synthesize the zeolite crystals, into discrete luminescent species consisting of nano-sized carbogenic fluorophores, as ascertained using Raman microscopy, and steady-state and time-resolved spectroscopic techniques. Photoactivation in a confocal laser fluorescence microscope allows 3D resolved writing of luminescent carbon nanodot patterns inside zeolites providing a cost-effective and non-toxic alternative to previously reported metal-based nanoclusters confined in zeolites, and opens up opportunities in bio-labelling and sensing applications. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000711122000001 | Publication Date | 2021-10-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-7345; 1364-548x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.319 | Times cited |
Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.319 | |||
| Call Number | UA @ admin @ c:irua:184147 | Serial | 6876 | ||
| Permanent link to this record | |||||
| Author | Zhou, X.-G.; Yang, C.-Q.; Sang, X.; Li, W.; Wang, L.; Yin, Z.-W.; Han, J.-R.; Li, Y.; Ke, X.; Hu, Z.-Y.; Cheng, Y.-B.; Van Tendeloo, G. | ||||
| Title | Probing the electron beam-induced structural evolution of halide perovskite thin films by scanning transmission electron microscopy | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 19 | Pages | 10786-10794 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | A deep understanding of the fine structure at the atomic scale of halide perovskite materials has been limited by their sensitivity to the electron beam that is widely used for structural characterization. The sensitivity of a gamma-CsPbIBr2 perovskite thin film under electron beam irradiation is revealed by scanning transmission electron microscopy (STEM) through a universal large-range electron dose measurement, which is based on discrete single-electron events in the STEM mode. Our research indicates that the gamma-CsPbIBr2 thin film undergoes structural changes with increasing electron overall dose (e(-).A(-2)) rather than dose rate (e(-).A(-2).s(-1)), which suggests that overall dose is the key operative parameter. The electron beam-induced structural evolution of gamma-CsPbIBr2 is monitored by fine control of the electron beam dose, together with the analysis of high-resolution (S)TEM, diffraction, and energy-dispersive X-ray spectroscopy. Our results show that the gamma-CsPbIBr2 phase first forms an intermediate phase [e.g., CsPb(1-x)(IBr)((3-y))] with a superstructure of ordered vacancies in the pristine unit cell, while a fraction of Pb2+ is reduced to Pb-0. As the electron dose increases, Pb nanoparticles precipitate, while the remaining framework forms the Cs2IBr phase, accompanied by some amorphization. This work provides guidelines to minimize electron beam irradiation artifacts for atomic-resolution imaging on CsPbIBr2 thin films. | ||||
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| Language | Wos | 000655640900061 | Publication Date | 2021-05-11 | |
| 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 | Not_Open_Access | |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:179187 | Serial | 6880 | ||
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| Author | Van Schoubroeck, S.; Thomassen, G.; Van Passel, S.; Malina, R.; Springael, J.; Lizin, S.; Venditti, R.A.; Yao, Y.; Van Dael, M. | ||||
| Title | An integrated techno-sustainability assessment (TSA) framework for emerging technologies | Type | A1 Journal article | ||
| Year | 2021 | Publication | Green Chemistry | Abbreviated Journal | Green Chem |
| Volume | 23 | Issue | 4 | Pages | 1700-1715 |
| Keywords | A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) | ||||
| Abstract | A better understanding of the drivers of the economic, environmental, and social sustainability of emerging (biobased) technologies and products in early development phases can help decision-makers to identify sustainability hurdles and opportunities. Furthermore, it guides additional research and development efforts and investment decisions, that will, ultimately, lead to more sustainable products and technologies entering a market. To this end, this study developed a novel techno-sustainability assessment (TSA) framework with a demonstration on a biobased chemical application. The integrated TSA compares the potential sustainability performance of different (technology) scenarios and helps to make better-informed decisions by evaluating and trading-off sustainability impacts in one holistic framework. The TSA combines methods for comprehensive indicator selection and integration of technological and country-specific data with environmental, economic, and social data. Multi-criteria decision analysis (MCDA) is used to address data uncertainty and to enable scenario comparison if indicators are expressed in different units. A hierarchical, stochastic outranking approach is followed that compares different weighting schemes and preference structures to check for the robustness of the results. The integrated TSA framework is demonstrated on an application for which the sustainability of a production and harvesting plant of microalgae-based food colorants is assessed. For a set of scenarios that vary with regard to the algae feedstock, production technology, and location, the sustainability performance is quantified and compared, and the underlying reasons for this performance are explored. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000629630600018 | Publication Date | 2021-02-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262; 1463-9270 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.125 | Times cited |
Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 9.125 | |||
| Call Number | UA @ admin @ c:irua:175716 | Serial | 6931 | ||
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| Author | Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. | ||||
| Title | A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study | Type | A1 Journal article | ||
| Year | 2021 | Publication | New Journal Of Chemistry | Abbreviated Journal | New J Chem |
| Volume | 45 | Issue | 18 | Pages | 8291-8296 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers). | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000642436200001 | Publication Date | 2021-03-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1144-0546 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.269 | Times cited |
Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.269 | |||
| Call Number | UA @ admin @ c:irua:178300 | Serial | 6964 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. | ||||
| Title | Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 8 | Pages | 4865-4873 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000625306100038 | Publication Date | 2021-02-05 | |
| 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 | OpenAccess | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:177659 | Serial | 6986 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. | ||||
| Title | First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 21 | Pages | 12471-12478 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000653851100001 | Publication Date | 2021-04-08 | |
| 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 | OpenAccess | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:179007 | Serial | 6992 | ||
| Permanent link to this record | |||||