NANOlab Center of Excellence literature database -- Query Results

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Author	Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N.
Title	Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO₂Hydrogenation			Type	A1 Journal Article
Year	2024	Publication	The Journal of Physical Chemistry C	Abbreviated Journal	J. Phys. Chem. C
Volume	128	Issue	21	Pages	8611-8620
Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract	Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos		Publication Date	2024-05-30
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447	ISBN		Additional Links
Impact Factor	3.7	Times cited		Open Access
Notes	H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ;			Approved	Most recent IF: 3.7; 2024 IF: 4.536
Call Number	PLASMANT @ plasmant @			Serial	9248
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Author	Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R.
Title	An ab initio study of the C₃⁺ cation using multireference methods			Type	A1 Journal article
Year	1991	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
Volume	95	Issue		Pages	6530-6534
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication	New York, N.Y.	Editor
Language		Wos		Publication Date	0000-00-00
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0021-9606	ISBN		Additional Links	UA library record
Impact Factor	2.952	Times cited		Open Access
Notes				Approved	no
Call Number	UA @ lucian @ c:irua:720			Serial	39
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Author	Puglisi, A.; Bassini, S.; Reimhult, E.
Title	Cyclodextrin-appended superparamagnetic iron oxide nanoparticles as cholesterol-mopping agents			Type	A1 Journal article
Year	2021	Publication	Frontiers In Chemistry	Abbreviated Journal	Front Chem
Volume	9	Issue		Pages	795598
Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract	Cholesterol plays a crucial role in major cardiovascular and neurodegenerative diseases, including Alzheimer’s disease and rare genetic disorders showing altered cholesterol metabolism. Cyclodextrins (CDs) have shown promising therapeutic efficacy based on their capacity to sequester and mobilise cholesterol. However, the administration of monomeric CDs suffers from several drawbacks due to their lack of specificity and poor pharmacokinetics. We present core-shell superparamagnetic iron oxide nanoparticles (SPIONs) functionalised with CDs appended to poly (2-methyl-2-oxazoline) polymers grafted in a dense brush to the iron oxide core. The CD-decorated nanoparticles (CySPIONs) are designed so that the macrocycle is specifically cleaved off the nanoparticle’s shell at a slightly acidic pH. In the intended use, free monomeric CDs will then mobilise cholesterol out of the lysosome to the cytosol and beyond through the formation of an inclusion complex. Hence, its suitability as a therapeutic platform to remove cholesterol in the lysosomal compartment. Synthesis and full characterization of the polymer as well as of the core-shell SPION are presented. Cholesterol-binding activity is shown through an enzymatic assay.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos		Publication Date	2021-11-18
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2296-2646	ISBN		Additional Links	UA library record
Impact Factor	3.994	Times cited		Open Access	Not_Open_Access
Notes				Approved	Most recent IF: 3.994
Call Number	UA @ admin @ c:irua:192273			Serial	7749
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Author	Ma, Z.; Perreault, P.; Pelegrin, D.C.; Boffito, D.C.; Patience, G.S.
Title	Thermodynamically unconstrained forced concentration cycling of methane catalytic partial oxidation over CeO₂FeCralloy catalysts			Type	A1 Journal article
Year	2020	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
Volume	380	Issue		Pages	122470-11
Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract	Converting waste associated natural gas from oil fields is uneconomic with current gas-to-liquid technology. Micro Gas-to-Liquids technology ( GtL) combines process intensification and numbering up economics to reduce capital costs to convert flared and vented natural gas to value-added synthetic fuel: Milli-second contact times in the catalytic partial oxidation of methane (CPOX) integrated with a tandem Fischer-Tropsch (FT) step meets the economic constraints together with remote process control. FeCralloy knitted fibres with high thermal conductivity and low pressure drop, resist thermal and mechanical stresses in the high pressure CPOX step. The FeCralloy catalysts are free of pre-reduction treatments. We deposited Pt and/or CeO2 over the fibre surface via solution combustion synthesis. Methane conversion was higher at ambient pressure compared to 2 MPa while the Pt/CeO2 FeCralloy was relatively inert from 0.1 MPa to 2 MPa. However, both catalysts demonstrated high activity in quasi-chemical looping partial oxidation of methane: during the reduction step while feeding methane, an on-line mass spectrometer only detected H2 while in the oxidation step it detected predominantly CO. Kinetic modeling of the oxidation-reduction cycles suggests that the reaction follows a direct mechanism to produce CO and H2 rather than an indirect mechanism that first produces CO2 and H2O followed by reforming.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos		Publication Date	2019-08-14
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record
Impact Factor	15.1	Times cited		Open Access
Notes				Approved	Most recent IF: 15.1; 2020 IF: 6.216
Call Number	UA @ admin @ c:irua:162119			Serial	8665
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Author	Liu, Y.; Cánovas, R.; Crespo, G.A.; Cuartero, M.
Title	Thin-layer potentiometry for creatinine detection in undiluted human urine using ion-exchange membranes as barriers for charged interferences			Type	A1 Journal article
Year	2020	Publication	Analytical Chemistry	Abbreviated Journal	Anal Chem
Volume	92	Issue	4	Pages	3315-3323
Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract	Herein, thin-layer potentiometry combined with ion-exchange membranes as barriers for charged interferences is demonstrated for the analytical detection of creatinine (CRE) in undiluted human urine. Briefly, CRE diffuses through an anion-exchange membrane (AEM) from a sample contained in one fluidic compartment to a second reservoir, containing the enzyme CRE deiminase. There, CRE reacts with the enzyme, and the formation of ammonium is dynamically monitored by potentiometric ammonium-selective electrodes. This analytical concept is integrated into a lab-on-a-chip microfluidic cell that allows for a high sample throughput and the operation under stop-flow mode, which allows CRE to passively diffuse across the AEM. Conveniently, positively charged species (i.e., potassium, sodium, and ammonium, among others) are repelled by the AEM and never reach the ammonium-selective electrodes; thus, possible interference in the response can be avoided. As a result, the dynamic potential response of the electrodes is entirely ascribed to the stoichiometric formation of ammonium. The new CRE biosensor exhibits a Nernstian slope, within a linear range of response from 1 to 50 mM CRE concentration. As expected, the response time (15–60 min) primarily depends on the CRE diffusion across the AEM. CRE analysis in urine samples displayed excellent results, without requiring sample pretreatment (before the introduction of the sample in the microfluidic chip) and with high compatibility with development into a potential point-of-care clinical tool. In an attempt to decrease the analysis time, the presented analytical methodology for CRE detection is translated into an all-solid-state platform, in which the enzyme is immobilized on the surface of the ammonium-selective electrode and with the AEM on top. While more work is necessary in this direction, the CRE sensor appears to be promising for CRE analysis in both urine and blood.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos		Publication Date	2020-01-23
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0003-2700; 5206-882x	ISBN		Additional Links	UA library record
Impact Factor	7.4	Times cited		Open Access
Notes				Approved	Most recent IF: 7.4; 2020 IF: 6.32
Call Number	UA @ admin @ c:irua:184380			Serial	8667
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Author	Loenders, B.; Michiels, R.; Bogaerts, A.
Title	Is a catalyst always beneficial in plasma catalysis? Insights from the many physical and chemical interactions			Type	A1 Journal Article
Year	2023	Publication	Journal of Energy Chemistry	Abbreviated Journal	Journal of Energy Chemistry
Volume	85	Issue		Pages	501-533
Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract	Plasma-catalytic dry reforming of CH4 (DRM) is promising to convert the greenhouse gasses CH4 and CO2 into value-added chemicals, thus simultaneously providing an alternative to fossil resources as feedstock for the chemical industry. However, while many experiments have been dedicated to plasma-catalytic DRM, there is no consensus yet in literature on the optimal choice of catalyst for targeted products, because the underlying mechanisms are far from understood. Indeed, plasma catalysis is very complex, as it encompasses various chemical and physical interactions between plasma and catalyst, which depend on many parameters. This complexity hampers the comparison of experimental results from different studies, which, in our opinion, is an important bottleneck in the further development of this promising research field. Hence, in this perspective paper, we describe the important physical and chemical effects that should be accounted for when designing plasma-catalytic experiments in general, highlighting the need for standardized experimental setups, as well as careful documentation of packing properties and reaction conditions, to further advance this research field. On the other hand, many parameters also create many windows of opportunity for further optimizing plasma-catalytic systems. Finally, various experiments also reveal the lack of improvement in plasma catalysis compared to plasma-only, specifically for DRM, but the underlying mechanisms are unclear. Therefore, we present our newly developed coupled plasma-surface kinetics model for DRM, to provide more insight in the underlying reasons. Our model illustrates that transition metal catalysts can adversely affect plasmacatalytic DRM, if radicals dominate the plasma-catalyst interactions. Thus, we demonstrate that a good understanding of the plasma-catalyst interactions is crucial to avoiding conditions at which these interactions negatively affect the results, and we provide some recommendations for improvement. For instance, we believe that plasma-catalytic DRM may benefit more from higher reaction temperatures, at which vibrational excitation can enhance the surface reactions.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos		Publication Date	2023-06-30
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2095-4956	ISBN		Additional Links	UA library record
Impact Factor	13.1	Times cited		Open Access	Not_Open_Access
Notes	This research was supported by the FWO-SBO project PlasMa- CatDESIGN (FWO grant ID S001619N), the FWO fellowship of R. Michiels (FWO grant ID 1114921N), and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government.			Approved	Most recent IF: 13.1; 2023 IF: 2.594
Call Number	PLASMANT @ plasmant @c:irua:198159			Serial	8806
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Author	De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A.
Title	Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis			Type	A1 Journal Article
Year	2024	Publication	Chemical Engineering Journal	Abbreviated Journal	Chemical Engineering Journal
Volume	488	Issue		Pages	150838
Keywords	A1 Journal Article; Gas conversion Dry reforming of methane Ammonia Microdischarges Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract	Plasma catalysis is a rapidly growing field, often employing a packed-bed dielectric barrier discharge plasma reactor. Such dielectric barrier discharges are complex, especially when a packing material (e.g., a catalyst) is introduced in the discharge volume. Catalysts are known to affect the plasma discharge, though the underlying mechanisms influencing the plasma physics are not fully understood. Moreover, the effect of the catalysts on the plasma discharge and its subsequent effect on the overall performance is often overlooked. In this work, we deliberately design and synthesize catalysts to affect the plasma discharge in different ways. These Ni or Co alumina-based catalysts are used in plasma-catalytic dry reforming of methane and ammonia synthesis. Our work shows that introducing a metal to the dielectric packing can affect the plasma discharge, and that the distribution of the metal is crucial in this regard. Further, the altered discharge can greatly influence the overall performance. In an atmospheric pressure dielectric barrier discharge reactor, this apparently more uniform plasma yields a significantly better performance for ammonia synthesis compared to the more conventional filamentary discharge, while it underperforms in dry reforming of methane. This study stresses the importance of analyzing the plasma discharge in plasma catalysis experiments. We hope this work encourages a more critical view on the plasma discharge characteristics when studying various catalysts in a plasma reactor.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos		Publication Date	2024-03-30
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1385-8947	ISBN		Additional Links	UA library record
Impact Factor	15.1	Times cited		Open Access
Notes	This research was supported through long-term structural funding (Methusalem FFB15001C) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme with grant agreement No 810182 (SCOPE ERC Synergy project) and with grant agreement No 815128 (REALNANO). We acknowledge the practical contribution of Senne Van Doorslaer.			Approved	Most recent IF: 15.1; 2024 IF: 6.216
Call Number	PLASMANT @ plasmant @c:irua:205154			Serial	9115
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