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Author |
Dingenen, F.; Borah, R.; Ninakanti, R.; Verbruggen, S.W. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Probing oxygen activation on plasmonic photocatalysts |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Frontiers in Chemistry |
Abbreviated Journal |
Front Chem |
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Volume |
10 |
Issue |
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Pages |
988542-10 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In this work we present an assay to probe the oxygen activation rate on plasmonic nanoparticles under visible light. Using a superoxide-specific XTT molecular probe, the oxygen activation rate on bimetallic gold-silver “rainbow” nanoparticles with a broadband visible light (> 420 nm) response, is determined at different light intensities by measuring its conversion into the colored XTT-formazan derivate. A kinetic model is applied to enable a quantitative estimation of the rate constant, and is shown to match almost perfectly with the experimental data. Next, the broadband visible light driven oxygen activation capacity of this plasmonic rainbow system, supported on nano-sized SiO 2 , is demonstrated towards the oxidation of aniline to azobenzene in DMSO. To conclude, a brief theoretical discussion is devoted to the possible mechanisms behind such plasmon-driven reactions. |
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Wos |
000860818400001 |
Publication Date |
2022-09-12 |
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Edition |
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ISSN |
2296-2646 |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
5.5 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.5 |
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Call Number |
UA @ admin @ c:irua:190868 |
Serial |
7197 |
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Permanent link to this record |
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Author |
Sheath, B.C.; Xu, X.; Manuel, P.; Hadermann, J.; Batuk, M.; O'Sullivan, J.; Bonilla, R.S.; Clarke, S.J. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Structures and magnetic ordering in layered Cr oxide arsenides Sr₂CrO₂Cr₂OAs₂ and Sr₂CrO₃CrAs |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
61 |
Issue |
31 |
Pages |
10-12385 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Two novel chromium oxide arsenide materials have been synthesized, Sr2CrO2Cr2OAs2 (i.e., Sr2Cr3As2O3) and Sr2CrO3CrAs (i.e., Sr2Cr2AsO3), both of which contain chromium ions in two distinct layers. Sr2CrO2Cr2OAs2 was targeted following electron microscopy measurements on a related phase. It crystallizes in the space group P4/mmm and accommodates distorted CrO4As2 octahedra containing Cr2+ and distorted CrO(2)As(4 )octahedra containing Cr3+. In contrast, Sr2CrO3CrAs incorporates Cr3+ in CrO5 square-pyramidal coordination in [Sr2CrO3](+) layers and Cr2+ ions in CrAs(4 )tetrahedra in [CrAs](-) layers and crystallizes in the space group P4/nmm. Powder neutron diffraction data reveal antiferromagnetic ordering in both compounds. In Sr2CrO3CrAs the Cr2+ moments in the [CrAs](-) layers exhibit long-range ordering, while the Cr3+ moments in the [Sr2CrO3](+) layers only exhibit short-range ordering. However, in Sr2CrO2Cr2OAs2, both the Cr(2+ )moments in the CrO4As2 environments and the Cr3+ moments in the CrO2As4 polyhedra are long-range-ordered below 530(10) K. Above this temperature, only the Cr3+ moments are ordered with a Neel temperature slightly in excess of 600 K. A subtle structural change is evident in Sr2CrO2Cr2OAs2 below the magnetic ordering transitions. |
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Wos |
000841943600001 |
Publication Date |
2022-07-27 |
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Edition |
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ISSN |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Approved |
Most recent IF: 4.6 |
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Call Number |
UA @ admin @ c:irua:190007 |
Serial |
7215 |
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Permanent link to this record |
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Author |
Yang, S.; An, H.; Anastasiadou, D.; Xu, W.; Wu, L.; Wang, H.; de Ruiter, J.; Arnouts, S.; Figueiredo, M.C.; Bals, S.; Altantzis, T.; van der Stam, W.; Weckhuysen, B.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Waste-derived copper-lead electrocatalysts for CO₂ reduction |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
ChemCatChem |
Abbreviated Journal |
Chemcatchem |
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Volume |
14 |
Issue |
18 |
Pages |
e202200754-11 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
It remains a real challenge to control the selectivity of the electrocatalytic CO2 reduction (eCO(2)R) reaction to valuable chemicals and fuels. Most of the electrocatalysts are made of non-renewable metal resources, which hampers their large-scale implementation. Here, we report the preparation of bimetallic copper-lead (CuPb) electrocatalysts from industrial metallurgical waste. The metal ions were extracted from the metallurgical waste through simple chemical treatment with ammonium chloride, and CuxPby electrocatalysts with tunable compositions were fabricated through electrodeposition at varying cathodic potentials. X-ray spectroscopy techniques showed that the pristine electrocatalysts consist of Cu-0, Cu1+ and Pb2+ domains, and no evidence for alloy formation was found. We found a volcano-shape relationship between eCO(2)R selectivity toward two electron products, such as CO, and the elemental ratio of Cu and Pb. A maximum Faradaic efficiency towards CO was found for Cu9.00Pb1.00, which was four times higher than that of pure Cu, under the same electrocatalytic conditions. In situ Raman spectroscopy revealed that the optimal amount of Pb effectively improved the reducibility of the pristine Cu1+ and Pb2+ domains to metallic Cu and Pb, which boosted the selectivity towards CO by synergistic effects. This work provides a framework of thinking to design and tune the selectivity of bimetallic electrocatalysts for CO2 reduction through valorization of metallurgical waste. |
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Wos |
000853941300001 |
Publication Date |
2022-06-28 |
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ISSN |
1867-3880; 1867-3899 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.5 |
Times cited |
7 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
S.Y and B.M.W. acknowledge support from the EU Framework Programme for Research and Innovation Horizon 2020 (SOCRATES-721385; project website: http://etn-socrates.eu/). W.v.d.S., M.C.F. and B.M.W. acknowledge support from the Strategic UU-TU/e Alliance project 'Joint Centre for Chemergy Research'. S.B. acknowledges support from the European Research Council (ERC Consolidator Grant #815128 REALNANO). S.A. and T.A. acknowledge funding from the University of Antwerp Research fund (BOF). The Beijing Synchrotron Radiation Facility (1W1B, BSRF) is acknowledged for the beamtime. We are grateful to Annelies van der Bok and Bas Salzmann (Condensed Matter and Interfaces, Utrecht University, UU) for the support with the ICP-OES measurements. The authors thank dr. Robin Geitenbeek, Nikos Nikolopoulos, Ioannis Nikolopoulos, Jochem Wijten and Joris Janssens (Inorganic Chemistry and Catalysis, UU) for helpful discussions and technical support. The authors also thank Yuang Piao (Materials Chemistry and Catalysis, UU) for the help in the preparation of the figures of the article. |
Approved |
Most recent IF: 4.5 |
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Call Number |
UA @ admin @ c:irua:190703 |
Serial |
7226 |
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Permanent link to this record |
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Author |
Batuk, M.; Vandemeulebroucke, D.; Ceretti, M.; Paulus, W.; Hadermann, J. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Topotactic redox cycling in SrFeO2.5+δ explored by 3D electron diffraction in different gas atmospheres |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
For oxygen conducting materials applied in solid oxide fuel cells and chemical-looping processes, the understanding of the oxygen diffusion mechanism and the materials’ crystal structure at different stages of the redox reactions is a key parameter to control their performance. In this paper we report the first ever in situ 3D ED experiment in a gas environment and with it uncover the structure evolution of SrFeO2.5 as notably different from that reported from in situ X-ray and in situ neutron powder diffraction studies in gas environments. Using in situ 3D ED on submicron sized single crystals obtained from a high quality monodomain SrFeO2.5 single crystal , we observe the transformation under O2 flow of SrFeO2.5 with an intra- and interlayer ordering of the left and right twisted (FeO4) tetrahedral chains (space group Pcmb) into consecutively SrFeO2.75 with space group Cmmm (at 350°C, 33% O2) and SrFeO3-δ with space group Pm3 ̅m (at 400°C, 100% O2). Upon reduction in H2 flow, the crystals return to the brownmillerite structure with intralayer order, but without regaining the interlayer order of the pristine crystals. Therefore, redox cycling of SrFeO2.5 crystals in O2 and H2 introduces stacking faults into the structure, resulting in an I2/m(0βγ)0s symmetry with variable β. |
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Wos |
000891928400001 |
Publication Date |
0000-00-00 |
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Edition |
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ISSN |
2050-7488 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.9 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
Financial support is acknowledged from the FWO-Hercules fund I003218N ‘Infrastructure for imaging nanoscale processes in gas/vapor or liquid environments’, from the University of Antwerp through grant BOF TOP 38689. This work was supported by the European Commission Horizon 2020 NanED grant number 956099. Financial support from the French National Research Agency (ANR) through the project “Structural induced Electronic Complexity controlled by low temperature Topotactic Reaction” (SECTOR No. ANR-14-CE36- 0006-01) is gratefully acknowledged. |
Approved |
Most recent IF: 11.9 |
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Call Number |
EMAT @ emat @c:irua:192325 |
Serial |
7229 |
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Permanent link to this record |
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Author |
Wang, J.; Zhang, K.; Kavak, S.; Bals, S.; Meynen, V. |
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Title |
Modifying the Stöber Process: Is the Organic Solvent Indispensable? |
Type |
A1 Journal Article |
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Year |
2022 |
Publication |
Chemistry-A European Journal |
Abbreviated Journal |
Chem-Eur J |
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Pages |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
The Stöber method is one of the most important and fundamental processes for the synthesis of inorganic (nano)materials but has the drawback of using a large amount of organic solvent. Herein, ethanol was used as an example to explore if the organic solvent in a typical Stöber method can be omitted. It was found that ethanol increases the particle size of the obtained silica spheres and aids the formation of uniform silica particles rather than forming a gel. Nevertheless, the results indicated that an organic solvent in the initial synthesis mixture is not indispensable. An initially immiscible synthesis method was discovered, which can replace the organic solvent-based Stöber method to successfully synthesize silica particles with the same size ranges as the original Stöber process without addition of organic solvents. Moreover, this process can be of further value for the extension to synthesis processes of other materials based on the Stöber process. |
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Wos |
000898283500001 |
Publication Date |
2022-12-14 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0947-6539 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.3 |
Times cited |
3 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
The authors are grateful to Alexander Vansant and Dr. Steven Mullens of VITO for their contributions to the DLS measurements in this paper. J.W acknowledges the State Scholarship funded by the China Scholarship Council (201806060123). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484). S.K acknowledges the Flemish Fund for Scientific Research (FWO Flanders) through a PhD research grant (1181122N). |
Approved |
Most recent IF: 4.3 |
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Call Number |
EMAT @ emat @c:irua:191646 |
Serial |
7233 |
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Permanent link to this record |
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Author |
Kelly, S.; Verheyen, C.; Cowley, A.; Bogaerts, A. |
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Title |
Producing oxygen and fertilizer with the Martian atmosphere by using microwave plasma |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Chem |
Abbreviated Journal |
Chem |
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Volume |
8 |
Issue |
10 |
Pages |
2797-2816 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We explorethepotentialofmicrowave(MW)-plasma-based in situ
utilizationoftheMartianatmospherewithafocusonthenovelpos-
sibilityoffixingN2 forfertilizerproduction. Conversioninasimulant
plasma (i.e., 96% CO2, 2% N2, and 2% Ar),performedunderen-
ergyconditionssimilartothoseoftheMarsOxygen In Situ Resource
UtilizationExperiment(MOXIE),currentlyonboardNASA’sPerse-
verancerover,demonstratesthatO/O2 formedthroughCO2 dissociation
facilitatesthefixationoftheN2 fractionviaoxidationtoNOx.
PromisingproductionratesforO2, CO,andNOx of 47.0,76.1,and
1.25g/h,respectively,arerecordedwithcorrespondingenergy
costs of0.021,0.013,and0.79kWh/g,respectively.Notably,O2
productionratesare 30 timeshigherthanthosedemonstrated
by MOXIE,whiletheNOx production raterepresentsan 7% fixa-
tionoftheN2 fraction presentintheMartian atmosphere.MW-
plasma-basedconversionthereforeshowsgreatpotentialasan in
situ resourceutilization(ISRU)technologyonMarsinthatitsimulta-
neouslyfixesN2 and producesO2. |
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Wos |
000875346600005 |
Publication Date |
2022-08-22 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2451-9294 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
23.5 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
the Euro- pean Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), and the Excellence of Science FWO-FNRS project (FWO grant no. GoF9618n and EOS no. 30505023). C.V. was supported by a FWO aspirant PhD fellowship (grant no. 1184820N). The calculations were per- formed with the Turing HPC infrastructure at the CalcUA core facility of the Univer- siteit Antwerpen (Uantwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish government (department EWI), and Uantwerpen. |
Approved |
Most recent IF: 23.5 |
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Call Number |
PLASMANT @ plasmant @c:irua:192174 |
Serial |
7243 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
157 |
Issue |
18 |
Pages |
184113-10 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. |
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Wos |
000885260600002 |
Publication Date |
2022-11-14 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.4 |
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Call Number |
UA @ admin @ c:irua:192076 |
Serial |
7266 |
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Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
126 |
Issue |
34 |
Pages |
14460-14469 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment |
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Wos |
000859545200001 |
Publication Date |
2022-08-17 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:191469 |
Serial |
7268 |
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Permanent link to this record |
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Author |
Segura, P.C.; De Meur, Q.; Alloul, A.; Tanghe, A.; Onderwater, R.; Vlaeminck, S.E.; Vande Wouwer, A.; Wattiez, R.; Dewasme, L.; Leroy, B. |
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Title |
Preferential photoassimilation of volatile fatty acids by purple non-sulfur bacteria : experimental kinetics and dynamic modelling |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Biochemical engineering journal |
Abbreviated Journal |
Biochem Eng J |
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Volume |
186 |
Issue |
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Pages |
108547-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Purple non-sulfur bacteria (PNSB) are known for their metabolic versatility and thrive as anoxygenic photoheterotrophs. In environmental engineering and resource recovery, cells would grow on mixtures of volatile fatty acids (VFA) generated by anaerobic fermentation of waste streams. In this study, we aim to better understand the behavior of Rhodospirillum rubrum, a model PNSB species, grown using multiple VFA as carbon sources. We highlighted that assimilation of individual VFA follows a sequential pattern. Based on observations in other PNSB, this seems to be specific to isocitrate lyase-lacking organisms. We hypothesized that the inhibition phenomenon could be due to the regulation of the metabolic fluxes in the substrate cycle between acetoacetyl-CoA and crotonyl-CoA. Developed macroscopic dynamic models showed a good predictive capability for substrate competition for every VFA mixture containing acetate, propionate, and/or butyrate. These novel insights provide valuable input for better design and operation of PNSB-based waste treatment solutions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000891992900005 |
Publication Date |
2022-07-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
|
ISSN |
1369-703x; 1873-295x |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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|
Impact Factor |
3.9 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 3.9 |
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Call Number |
UA @ admin @ c:irua:192741 |
Serial |
7332 |
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Permanent link to this record |
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Author |
Zhang, Y.; Sahoo, P.K.; Ren, P.; Qin, Y.; Cauwenbergh, R.; Nimmegeers, P.; Gandhi, S.R.; Van Passel, S.; Guidetti, A.; Das, S. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Transition metal-free approach for the late-stage benzylic C(sp3)-H etherifications and esterifications |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
Chemical Communications |
Abbreviated Journal |
Chem Commun |
|
|
Volume |
58 |
Issue |
81 |
Pages |
11454-11457 |
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Keywords |
A1 Journal article; Engineering Management (ENM); Organic synthesis (ORSY); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
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Abstract |
Herein, we report a transition metal-free approach for the regioselective functionalisation of benzylic C(sp3)-H bonds using alcohols and carboxylic acids as the nucleophiles. This approach provides a straightforward route for the synthesis of various benzylic ethers and esters to provide a wide generality of this system. Expediently, twelve pharmaceutically relevant compounds have been synthesized using this strategy. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000857171200001 |
Publication Date |
2022-09-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1359-7345; 1364-548x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.9 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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|
Notes |
|
Approved |
Most recent IF: 4.9 |
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Call Number |
UA @ admin @ c:irua:190191 |
Serial |
7372 |
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Permanent link to this record |
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Author |
Brienza, F.; Van Aelst, K.; Devred, F.; Magnin, D.; Tschulkow, M.; Nimmegeers, P.; Van Passel, S.; Sels, B.F.; Gerin, P.; Debecker, D.P.; Cybulska, I. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Unleashing lignin potential through the dithionite-assisted organosolv fractionation of lignocellulosic biomass |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
|
|
Volume |
450 |
Issue |
3 |
Pages |
138179-14 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
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Abstract |
The development of biomass pretreatment approaches that, next to (hemi)cellulose valorization, aim at the conversion of lignin to chemicals is essential for the long-term success of a biorefinery. Herein, we discuss a dithionite-assisted organosolv fractionation (DAOF) of lignocellulose in n-butanol and water to produce cellulosic pulp and mono-/oligo-aromatics. The study frames the technicalities of this biorefinery process and relates them to the features of the obtained product streams. We comprehensively identify and quantify all products of interest: solid pulp (acid hydrolysis-HPLC, ATR-FTIR, XRD, SEM, enzymatic hydrolysis-HPLC), lignin derivatives (GPC, GC-MS/FID, 1H-13C HSQC NMR, ICP-AES), and carbohydrate derivatives (HPLC). These results were used for inspecting the economic feasibility of DAOF. In the best process configuration, a high yield of monophenolics was reached (~20%, based on acid insoluble lignin in birch sawdust). Various other lignocellulosic feedstocks were also explored, showing that DAOF is particularly effective on hardwood and herbaceous biomass. Overall, this study demonstrates that DAOF is a viable fractionation method for the sustainable upgrading of lignocellulosic biomass. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000888204900005 |
Publication Date |
2022-07-20 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1385-8947; 1873-3212 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
15.1 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 15.1 |
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Call Number |
UA @ admin @ c:irua:189322 |
Serial |
7373 |
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Permanent link to this record |
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Author |
Gerrits, N. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
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|
Volume |
12 |
Issue |
51 |
Pages |
12157-12164 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000734045900001 |
Publication Date |
2021-12-17 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.353 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 9.353 |
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Call Number |
UA @ admin @ c:irua:184717 |
Serial |
7413 |
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Permanent link to this record |
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Author |
Drăgan, A.-M.; Parrilla, M.; Feier, B.; Oprean, R.; Cristea, C.; De Wael, K. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Analytical techniques for the detection of amphetamine-type substances in different matrices : a comprehensive review |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Trac-Trends In Analytical Chemistry |
Abbreviated Journal |
Trac-Trend Anal Chem |
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Volume |
145 |
Issue |
|
Pages |
116447 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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Abstract |
This current review focuses on contributions to amphetamine-type substances (ATS) analysis. This type of synthetic illicit drugs has been increasingly present worldwide reaching 5% of the market on illicit drugs in 2019. The increment of their production in many clandestine laboratories and easy distribution among society are two of the main concerns towards the battle against synthetic drugs. Therefore, the first part of this review details the classification and mechanism of action of ATS in the human body. Second, the pharmacological and toxicological effects of ATS on human health are described to motivate the need of early detection of ATS. Subsequently, the most used laboratory-based and portable methods are presented and critically discussed along the review. Finally, a careful discussion on the advantages and disadvantages of portable techniques employed on the field are addressed as potential tools for on-site ATS detection by law enforcement officers. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000723747000009 |
Publication Date |
2021-09-30 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0165-9936; 1879-3142 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.442 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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|
Notes |
|
Approved |
Most recent IF: 8.442 |
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|
Call Number |
UA @ admin @ c:irua:183268 |
Serial |
7460 |
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Permanent link to this record |
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Author |
Weiβ, R.; Gritsch, S.; Brader, G.; Nikolic, B.; Spiller, M.; Santolin, J.; Weber, H.K.; Schwaiger, N.; Pluchon, S.; Dietel, K.; Guebitz, G.; Nyanhongo, G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
A biobased, bioactive, low CO₂ impact coating for soil improvers |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
23 |
Issue |
17 |
Pages |
6501-6514 |
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|
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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|
Abstract |
Lignosulfonate-based bioactive coatings as soil improvers for lawns were developed using laccase as a biocatalyst. Incorporation of glycerol, xylitol and sorbitol as plasticizers considerably reduced the brittleness of the synthesized coatings of marine carbonate granules while thermal enzyme inactivation at 100 degrees C enabled the production of stable coatings. Heat inactivation produced stable coatings with a molecular weight of 2000 kDa and a viscosity of 4.5 x 10(-3) Pas. The desired plasticity for the spray coating of soil improver granules was achieved by the addition of 2.7% of xylitol. Agriculture beneficial microorganisms (four different Bacillus species) were integrated into the coatings. The stable coatings protected the marine calcium carbonate granules, maintained the viability of the microorganisms and showed no toxic effects on the germination and growth of model plants including corn, wheat, salad, and tomato despite a slight delay in germination. Moreover, the coatings reduced the dust formation of soil improvers by 70%. CO2 emission analysis showed potential for the reduction of up to 3.4 kg CO2-eq. kg(-1) product, making it a viable alternative to fossil-based coatings. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000683056500001 |
Publication Date |
2021-08-09 |
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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 ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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|
Notes |
|
Approved |
Most recent IF: 9.125 |
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|
Call Number |
UA @ admin @ c:irua:180511 |
Serial |
7558 |
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Permanent link to this record |
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Author |
Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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|
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Title |
Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
125 |
Issue |
26 |
Pages |
14409-14415 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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|
Abstract |
Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
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Language |
|
Wos |
000672734100027 |
Publication Date |
2021-06-24 |
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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 ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 4.536 |
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|
Call Number |
UA @ admin @ c:irua:179850 |
Serial |
7719 |
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Permanent link to this record |
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Author |
Van de Sompel, P.; Khalilov, U.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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|
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Title |
Contrasting H-etching to OH-etching in plasma-assisted nucleation of carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
125 |
Issue |
14 |
Pages |
7849-7855 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
To gain full control over the growth of carbon nanotubes (CNTs) using plasma-enhanced chemical vapor deposition (PECVD), a thorough understanding of the underlying plasma-catalyst mechanisms is required. Oxygen-containing species are often used as or added to the growth precursor gas, but these species also yield various radicals and ions, which may simultaneously etch the CNT during the growth. At present, the effect of these reactive species on the growth onset has not yet been thoroughly investigated. We here report on the etching mechanism of incipient CNT structures from OH and O radicals as derived from combined (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations. Our results indicate that the oxygen-containing radicals initiate a dissociation process. In particular, we show how the oxygen species weaken the interaction between the CNT and the nanocluster. As a result of this weakened interaction, the CNT closes off and dissociates from the cluster in the form of a fullerene. Beyond the specific systems studied in this work, these results are generically important in the context of PECVD-based growth of CNTs using oxygen-containing precursors. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000641307100032 |
Publication Date |
2021-04-06 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
4.536 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 4.536 |
|
|
Call Number |
UA @ admin @ c:irua:178393 |
Serial |
7729 |
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Permanent link to this record |
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Author |
Parrilla, M.; Montiel, F.N.; Van Durme, F.; De Wael, K. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Derivatization of amphetamine to allow its electrochemical detection in illicit drug seizures |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
|
|
Volume |
337 |
Issue |
|
Pages |
129819 |
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|
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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|
Abstract |
Amphetamine (AMP) is posing critical issues in our society being one of the most encountered drugs-of-abuse in the current illicit market. The continuous drug production in Europe urges the development of new tools for the rapid on-site determination of illicit drugs such as AMP. However, the direct electrochemical detection of AMP is a challenge because the molecule is non-electroactive at the potential window of conventional graphite SPEs. For this reason, a derivatization step is needed to convert the primary amine into an electroactive oxidizable group. Herein, the rapid electrochemical detection of AMP in seized samples based on the derivatization by 1,2-naphthoquinone-4-sulfonate (NQS) is presented by using square wave voltammetry (SWV) at graphite screen-printed electrodes (SPEs). First, a detailed optimization of the key parameters and the analytical performance is provided. The method showed a sensitivity of 7.9 µA mM-1 within a linear range from 50 to 500 µM, a limit of detection of 22.2 µM, and excellent reproducibility (RSD = 4.3%, n = 5 at 500 µM). Subsequently, the effect of NQS on common cutting agents for the selective detection of AMP is addressed. The comparison of the method with drugs-of-abuse containing secondary and tertiary amines confirms the selectivity of the method. Finally, the concept is applied to quantify AMP in 20 seized samples provided by forensic laboratories, exhibiting an accuracy of 97.3 ± 10.5%. Overall, the fast analysis of samples with the electrochemical profiling of derivatized AMP exhibits a straightforward on-site screening aiming to facilitate the tasks of law enforcement agents in the field. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
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|
Language |
|
Wos |
000640386500001 |
Publication Date |
2021-03-19 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.401 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 5.401 |
|
|
Call Number |
UA @ admin @ c:irua:176353 |
Serial |
7762 |
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Permanent link to this record |
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Author |
Roegiers, J.; Denys, S. |
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Title |
Development of a novel type activated carbon fiber filter for indoor air purification |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
|
|
Volume |
417 |
Issue |
|
Pages |
128109 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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|
Abstract |
A novel type of activated carbon fiber filter was developed for indoor air purification. The filter is equipped with electrodes for thermo-electrical regeneration at the point of saturation. The electrodes are arranged in such a way that the filter forms a pleated structure with an electrode in the tip of each pleat. This allows for a uniform temperature distribution on the filter surface during the regeneration process and the pleated structure reduces the overall pressure drop across the filter. The latter was validated by Computational Fluid Dynamics, using Darcy-Forchheimer parameters derived in previous work. The CFD model was further used to perform a virtual sensitivity study in search for the optimal ACF filter design by varying the pleat length, pleat height and filter thickness. Finally, adsorption and desorption properties were investigated with acetaldehyde and toluene as model compounds. Freundlich and Langmuir adsorption parameters, derived in previous work were successfully validated with a Multiphysics model. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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|
Language |
|
Wos |
000653229500132 |
Publication Date |
2020-12-15 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1385-8947; 1873-3212 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.216 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 6.216 |
|
|
Call Number |
UA @ admin @ c:irua:174105 |
Serial |
7800 |
|
Permanent link to this record |
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Author |
Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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|
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Title |
DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
125 |
Issue |
34 |
Pages |
18673-18683 |
|
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000693413400013 |
Publication Date |
2021-08-22 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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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 |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 4.536 |
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|
Call Number |
UA @ admin @ c:irua:181538 |
Serial |
7805 |
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Permanent link to this record |
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Author |
Mirbagheri, N.; Campos, R.; Ferapontova, E.E. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Electrocatalytic oxidation of water by OH- – and H₂O-capped IrOx nanoparticles electrophoretically deposited on graphite and basal plane HOPG : effect of the substrate electrode |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Chemelectrochem |
Abbreviated Journal |
Chemelectrochem |
|
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Volume |
8 |
Issue |
9 |
Pages |
1632-1641 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Iridium oxide (IrOx) is one of the most efficient electrocatalysts for water oxidation reaction (WOR). Here, WOR electrocatalysis by 1.6 nm IrOx nanoparticles (NPs) electrophoretically deposited onto spectroscopic graphite (Gr) and basal plane highly ordered pyrolytic graphite (HOPG) was studied as a function of NPs' capping ligands and electrodeposition substrate. On Gr, OH-- and H2O-capped NPs exhibited close sub-monolayer surface coverages and specific electrocatalytic activity of 18.9-23.5 mA nmol(-1) of Ir-IV/V sites, at 1 V and pH 7. On HOPG, OH--capped NPs produced films with a diminished WOR activity of 5.17 +/- 2.40 mA nmol(-1). Electro-wettability-induced changes impeded electrophoretic deposition of H2O-capped NPs on HOPG, WOR currents being 25-fold lower than observed for OH--capped ones. The electrocatalysis efficiency correlated with hydrophilic properties of the substrate electrodes, affecting morphological and as a result catalytic properties of the formed IrOx films. These results, important both for studied and related carbon nanomaterials systems, allow fine-tuning of electrocatalysis by a proper choice of the substrate electrode. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000664219100012 |
Publication Date |
2021-04-16 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2196-0216 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.136 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.136 |
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Call Number |
UA @ admin @ c:irua:179719 |
Serial |
7859 |
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Permanent link to this record |
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Author |
Dragan, A.-M.; Truta, F.M.; Tertis, M.; Florea, A.; Schram, J.; Cernat, A.; Feier, B.; De Wael, K.; Cristea, C.; Oprean, R. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Electrochemical fingerprints of illicit drugs on graphene and multi-walled carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Frontiers In Chemistry |
Abbreviated Journal |
Front Chem |
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Volume |
9 |
Issue |
|
Pages |
641147 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Illicit drugs use and abuse remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of emerging pollutants as their consumption increased tremendously in recent years. Nanomaterials have gained much attention over the last decade in the development of sensors for a myriad of applications. The applicability of these nanomaterials, functionalized or not, significantly increases and it is therefore highly suitable for use in the detection of illicit drugs. We have assessed the suitability of various nanoplatforms, such as graphene (GPH), multi-walled carbon nanotubes (MWCNTs), gold nanoparticles (AuNPs) and platinum nanoparticles (PtNPs) for the electrochemical detection of illicit drugs. GPH and MWCNTs were chosen as the most suitable platforms and cocaine, 3,4-methylendioxymethamfetamine (MDMA), 3-methylmethcathinone (MMC) and alpha-pyrrolidinovalerophenone (PVP) were tested. Due to the hydrophobicity of the nanomaterials-based platforms which led to low signals, two strategies were followed namely, pretreatment of the electrodes in sulfuric acid by cyclic voltammetry and addition of Tween 20 to the detection buffer. Both strategies led to an increase in the oxidation signal of illicit drugs. Binary mixtures of illicit drugs with common adulterants found in street samples were also investigated. The proposed strategies allowed the sensitive detection of illicit drugs in the presence of most adulterants. The suitability of the proposed sensors for the detection of illicit drugs in spiked wastewaters was finally assessed. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000634708900001 |
Publication Date |
2021-03-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2296-2646 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.994 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.994 |
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Call Number |
UA @ admin @ c:irua:177704 |
Serial |
7861 |
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Permanent link to this record |
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Author |
Parrilla, M.; Joosten, F.; De Wael, K. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
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Volume |
348 |
Issue |
|
Pages |
130659 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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Abstract |
Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000701915600005 |
Publication Date |
2021-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.401 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.401 |
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Call Number |
UA @ admin @ c:irua:181307 |
Serial |
7912 |
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Permanent link to this record |
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Author |
Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
35 |
Pages |
19781-19789 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec) |
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Abstract |
The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000691366500001 |
Publication Date |
2021-08-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
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|
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 ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:180290 |
Serial |
7951 |
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Permanent link to this record |
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Author |
Alvarez-Martin, A.; Newsome, G.A.; Janssens, K. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
High-resolution mass spectrometry and nontraditional mass defect analysis of brominated historical pigments |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
93 |
Issue |
44 |
Pages |
14851-14858 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
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Abstract |
The implementation of high-resolution mass spectrometry systems offers new possibilities for the analysis of complex art samples such as historical oil paintings. However, these multicomponent systems generate large and complex data sets that require advanced visualization tools to aid interpretation, especially when no chromatographic separation is performed. In the context of this research, it was crucial to propose a data analysis tool to identify the products generated during the synthesis, drying, and aging of historical pigments. This study reports for the first time a nontraditional mass defect analysis of oil paint samples containing a fugitive brominated-organic pigment, eosin or geranium lake, by using direct infusion electrospray ionization in combination with a high-resolution Orbitrap mass spectrometer. The use of nontraditional Kendrick mass defect plots is presented in this study as a processing and visualization tool to recognize brominated species based on their specific mass defect and isotope pattern. The results demonstrate that this approach could provide valuable molecular compositional information on the degradation pathways of this pigment. We anticipate that mass defect analysis will become highly relevant in future degradation studies of many more historical organic pigments. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000718171600037 |
Publication Date |
2021-10-29 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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 ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 6.32 |
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|
Call Number |
UA @ admin @ c:irua:182347 |
Serial |
8038 |
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Permanent link to this record |
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Author |
Korkmaz, Y.A.; Bulutay, C.; Sevik, C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
125 |
Issue |
13 |
Pages |
7439-7450 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000639044400045 |
Publication Date |
2021-03-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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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 ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:178264 |
Serial |
8136 |
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Permanent link to this record |
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Author |
Daems, E.; Moro, G.; Campos, R.; De Wael, K. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Mapping the gaps in chemical analysis for the characterisation of aptamer-target interactions |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Trac-Trends In Analytical Chemistry |
Abbreviated Journal |
Trac-Trend Anal Chem |
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Volume |
142 |
Issue |
|
Pages |
116311 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Aptamers are promising biorecognition elements with a wide applicability from therapeutics to bio-sensing. However, to successfully use these biomolecules, a complete characterisation of their bindingperformance in the presence of the target is crucial. Several multi-analytical approaches have been re-ported including techniques to describe kinetic and thermodynamic aspects of the aptamer-targetinteraction, and techniques which allow an in-depth understanding of the aptamer-target structures.Recent literature shows the need of a critical data interpretation, a combination of characterisationtechniques and suggests the key role of the characterisation protocol design. Indeed, thefinal applicationof the aptamer should be considered before choosing the characterisation method. All the limitations andcapabilities of the analytical tools in use for aptamer characterisation should be taken into account. Here,we present a critical overview of the current methods and multi-analytical approaches to study aptamer-target binding, aiming to provide researchers with guidelines for the design of characterisation protocols. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000682179000010 |
Publication Date |
2021-04-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0165-9936; 1879-3142 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.442 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 8.442 |
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Call Number |
UA @ admin @ c:irua:179407 |
Serial |
8203 |
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Permanent link to this record |
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Author |
Trashin, S.; Morales-Yánez, F.; Thiruvottriyur Shanmugam, S.; Paredis, L.; Carrión, E.N.; Sariego, I.; Muyldermans, S.; Polman, K.; Gorun, S.M.; De Wael, K. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Nanobody-based immunosensor detection enhanced by photocatalytic-electrochemical redox cycling |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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|
Volume |
93 |
Issue |
40 |
Pages |
13606-13614 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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Abstract |
Detection of antigenic biomarkers present in trace amounts is of crucial importance for medical diagnosis. A parasitic disease, human toxocariasis, lacks an adequate diagnostic method despite its worldwide occurrence. The currently used serology tests may stay positive even years after a possibly unnoticed infection, whereas the direct detection of a re-infection or a still active infection remains a diagnostic challenge due to the low concentration of circulating parasitic antigens. We report a time-efficient sandwich immunosensor using small recombinant single-domain antibodies (nanobodies) derived from camelid heavy-chain antibodies specific to Toxocara canis antigens. An enhanced sensitivity to pg/mL levels is achieved by using a redox cycle consisting of a photocatalytic oxidation and electrochemical reduction steps. The photocatalytic oxidation is achieved by a photosensitizer generating singlet oxygen (1O2) that, in turn, readily reacts with p-nitrophenol enzymatically produced under alkaline conditions. The photooxidation produces benzoquinone that is electrochemically reduced to hydroquinone, generating an amperometric response. The light-driven process could be easily separated from the background, thus making amperometric detection more reliable. The proposed method for detection of the toxocariasis antigen marker shows superior performances compared to other detection schemes with the same nanobodies and outperforms by at least two orders of magnitude the assays based on regular antibodies, thus suggesting new opportunities for electrochemical immunoassays of challenging low levels of antigens. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000708550500025 |
Publication Date |
2021-09-29 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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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 ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 6.32 |
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|
Call Number |
UA @ admin @ c:irua:181795 |
Serial |
8290 |
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Permanent link to this record |
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Author |
Beltran, V.; Marchetti, A.; Nuyts, G.; Leeuwestein, M.; Sandt, C.; Borondics, F.; De Wael, K. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Nanoscale analysis of historical paintings by means of O‐PTIR spectroscopy : the identification of the organic particles in L’Arlésienne (portrait of Madame Ginoux) by Van Gogh |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Angewandte Chemie-International Edition |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
60 |
Issue |
42 |
Pages |
22753-22760 |
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Keywords |
A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Optical-photothermal infrared (O-PTIR) spectroscopy is a recently developed technique that provides spectra comparable to traditional transmission FTIR spectroscopy with nanometric spatial resolution. Hence, O-PTIR is a promising candidate for the analysis of historical paintings, as well as other cultural heritage objects, but its potential has not yet been evaluated. |
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Address |
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Wos |
000694015700001 |
Publication Date |
2021-06-24 |
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Edition |
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ISSN |
1433-7851; 0570-0833 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 11.994 |
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Call Number |
UA @ admin @ c:irua:179989 |
Serial |
8291 |
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Permanent link to this record |
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Author |
Bal, K.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Nucleation rates from small scale atomistic simulations and transition state theory |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
155 |
Issue |
14 |
Pages |
144111 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. |
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Wos |
000755502100008 |
Publication Date |
2021-09-30 |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.965 |
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Call Number |
UA @ admin @ c:irua:184937 |
Serial |
8320 |
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Permanent link to this record |
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Author |
Dubinina, T.; Maklakov, S.; Petrusevich, E.; Borisova, N.E.; Trashin, S.A.; De Wael, K.; Tomilova, L.G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Photoactive layers for photovoltaics based on near-infrared absorbing aryl-substituted naphthalocyanine complexes : preparation and investigation of properties |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
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Volume |
45 |
Issue |
32 |
Pages |
14815-14821 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Photoactive layers based on aryl- and aryloxy-substituted naphthalocyanines and conductive polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were prepared using the spin-coating technique and their conductivity was tested in dark and under illumination. For this purpose novel octa-2-naphthoxy-substituted naphthalocyanines were synthesized starting from 6,7-di(2-naphthoxy)naphthalene-2,3-dicarbonitrile. For those novel naphthalocyanine complexes, spectral and electrochemical data were measured and compared with corresponding ones for other aryl-substituted analogues. In comparison to the previously studied naphthalocyanines with alkyl- and phenyl- groups, the formal oxidation and reduction potentials were rather similar. All target complexes demonstrate intense near-infrared absorption at 760-790 nm, which is about 30 nm bathochromically shifted in thin films. The photo-resistive effect was found increasing from composites comprised of naphthoxy- to phenyl-substituted naphthalocyanines. This peculiarity was explained by using optical and atomic force microscopy in terms of different sizes of aggregates formed. The photo-response time for novel composited was approximately 3 s, which is about 20 times faster than measured previously for the films deposited via the drop-casting technique. |
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Wos |
000680389800001 |
Publication Date |
2021-07-23 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1144-0546 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.269 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.269 |
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Call Number |
UA @ admin @ c:irua:179884 |
Serial |
8379 |
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Permanent link to this record |