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Author (down) Neven, L.; Thiruvottriyur Shanmugam, S.; Rahemi, V.; Trashin, S.; Sleegers, N.; Carrion, E.N.; Gorun, S.M.; De Wael, K.
Title Optimized photoelectrochemical detection of essential drugs bearing phenolic groups Type A1 Journal article
Year 2019 Publication Analytical chemistry Abbreviated Journal Anal Chem
Volume 91 Issue 15 Pages 9962-9969
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract The World Health Organization (WHO) model “List of Essential Medicines” includes among indispensable medicines antibacterials and pain and migraine relievers. Monitoring their concentration in the environment, while challenging, is important in the context of antibiotic resistance as well as their production of highly toxic compounds via hydrolysis. Traditional detection methods such as high-performance liquid chromatography (HPLC) or LC combined with tandem mass spectrometry or UV-vis spectroscopy are time-consuming, have a high cost, require skilled operators and are difficult to adapt for field operations. In contrast, (electrochemical) sensors have elicited interest because of their rapid response, high selectivity, and sensitivity as well as potential for on-site detection. Previously, we reported a novel sensor system based on a type II photosensitizer, which combines the advantages of enzymatic sensors (high sensitivity) and photoelectrochemical sensors (easy baseline subtraction). Under red-light illumination, the photosensitizer produces singlet oxygen which oxidizes phenolic compounds present in the sample. The subsequent reduction of the oxidized phenolic compounds at the electrode surface gives rise to a quantifiable photocurrent and leads to the generation of a redox cycle. Herein we report the optimization in terms of pH and applied potential of the photoelectrochemical detection of the hydrolysis product of paracetamol, i.e., 4-aminophenol (4-AP), and two antibacterials, namely, cefadroxil (CFD, beta-lactam antibiotic) and doxycycline (DXC, tetracycline antibiotic). The optimized conditions resulted in a detection limit of 0.2 mu mol L-1 for DXC, but in a 10 times higher sensitivity, 20 nmol L-1, for CFD. An even higher sensitivity, 7 nmol L-1, was noted for 4-AP.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000480499200086 Publication Date 2019-06-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited 2 Open Access
Notes ; FWO and UA-BOF are acknowledged for financial support. The Center for Functional Materials of Seton Hall University is thanked for support (S.M.G. and E.N.C.). Joren Van Loon is thanked for the graphical abstract. This research was supported by the medium scale research infrastructure funding Hercules funding (SEM). ; Approved Most recent IF: 6.32
Call Number UA @ admin @ c:irua:161831 Serial 5763
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Author (down) Neven, L.; Barich, H.; Sleegers, N.; Cánovas, R.; Debruyne, G.; De Wael, K.
Title Development of a combi-electrosensor for the detection of phenol by combining photoelectrochemistry and square wave voltammetry Type A1 Journal article
Year 2022 Publication Analytica chimica acta Abbreviated Journal
Volume 1206 Issue Pages 339732
Keywords A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract The high toxicity, endocrine-disrupting effects and low (bio)degradability commonly attributed to phenolic compounds have promoted their recognition as priority toxic pollutants. For this reason, the monitoring of these compounds in industrial, domestic and agricultural streams is crucial to prevent and decrease their toxicity in our daily life. To confront this relevant environmental issue, we propose the use of a combi-electrosensor which combines singlet oxygen (1O2)-based photoelectrochemistry (PEC) with square wave voltammetry (SWV). The high sensitivity of the PEC sensor (being a faster alternative for traditional COD measurements) ensures the detection of nmol L−1 levels of phenolic compounds while the SWV measurements (being faster than the color test kits) allow the differentiation between phenolic compounds. Herein, we report on the development of such a combi-electrosensor for the sensitive and selective detection of phenol (PHOH) in the presence of related phenolic compounds such as hydroquinone (HQ), bisphenol A (BPA), resorcinol (RC) and catechol (CC). The PEC sensor was able to determine the concentration of PHOH in spiked river samples containing only PHOH with a recovery between 96% and 111%. The SWV measurements elucidated the presence of PHOH, HQ and CC in the spiked samples containing multiple phenol compounds. Finally, the practicality of the combi-electrosensor set-up with a dual SPE containing two working electrodes and shared reference and counter electrodes was demonstrated. As a result, the combination of the two techniques is a powerful and valuable tool in the analysis of phenolic samples, since each technique improves the general performance by overcoming the inherent drawbacks that they display independently.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000793070200016 Publication Date 2022-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2670; 1873-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Approved no
Call Number UA @ admin @ c:irua:187499 Serial 8848
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Author (down) Neven, L.; Barich, H.; Rutten, R.; De Wael, K.
Title Novel (photo)electrochemical analysis of aqueous industrial samples containing phenols Type A1 Journal article
Year 2022 Publication Microchemical journal Abbreviated Journal
Volume 181 Issue Pages 107778-11
Keywords A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract Phenols are considered as toxic pollutants and their discharge into the environment by industries is regulated by a concentration limit. As these limits are in the low mg L−1 to µg L−1-range, sensitive methods are necessary to detect these phenols. Here, aqueous industrial phenolic samples throughout a cleaning process were analyzed by two novel electrochemical sensors. Both the photoelectrochemical (PEC) sensor and the square wave voltammetric (SWV) sensor could successfully follow the decrease of the concentration of phenols along the industrial cleaning process. The discharge sample (μg L−1) could only be analyzed by the PEC sensor and not by the SWV sensor, as the phenolic concentration was close to the LOD of the latter. With HPLC-diode array detector (DAD) measurements, classical phenols such as phenol (PHOH), hydroquinone, resorcinol and o-cresol could be identified in the industrial samples, and their presence could be linked to the electrochemical responses. At last, the performance of the PEC and SWV sensors were compared with commercial colorimetric and chemical oxygen demand (COD) test kits. This comparison demonstrated the high sensitivity of the PEC sensor in the μg L−1 concentrated phenolic samples. Together with the identification of the redox peaks through HPLC-DAD analysis, the SWV sensor can be a powerful tool in the qualitative analysis of mg L−1 concentrated phenolic samples due to its speed, simplicity and absence of laborious sample pre-treatment steps.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000837838400003 Publication Date 2022-07-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0026-265x; 0026-265x ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access OpenAccess
Notes Approved no
Call Number UA @ admin @ c:irua:189428 Serial 8906
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Author (down) Neven, L.; Barich, H.; Pelmuş, M.; Gorun, S.M.; De Wael, K.
Title The role of singlet oxygen, superoxide, hydroxide, and hydrogen peroxide in the photoelectrochemical response of phenols at a supported highly fluorinated zinc phthalocyanine Type A1 Journal article
Year 2022 Publication ChemElectroChem Abbreviated Journal
Volume 9 Issue 6 Pages e202200108-10
Keywords A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract Photoelectrochemical (PEC) sensing of phenolic compounds using singlet oxygen (1O2)-generating photocatalysts has emerged as a powerful detection tool. However, it is currently not known how experimental parameters, such as pH and applied potential, influence the generation of reactive oxygen species (ROS) and their photocurrents. In this article, the PEC response was studied over the 6 to 10 pH range using a rotating (ring) disk (R(R)DE) set-up in combination with quenchers, to identify the ROS formed upon illumination of a supported photosensitizer, F64PcZn. The photocurrents magnitude depended on the applied potential and the pH of the buffer solution. The anodic responses were caused by the oxidation of O2.−, generated due to the quenching of 1O2 with −OH and the reaction of 3O2 with [F64Pc(3-)Zn]. The cathodic responses were assigned to the reduction of 1O2 and O2.−, yielding H2O2. These insights may benefit 1O2 – based PEC sensing applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000773947300003 Publication Date 2022-02-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2196-0216 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Approved no
Call Number UA @ admin @ c:irua:187524 Serial 8926
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Author (down) Neven, L.; Barich, H.; Ching, H.Y.V.; Khan, S.U.; Colomier, C.; Patel, H.H.; Gorun, S.M.; Verbruggen, S.; Van Doorslaer, S.; De Wael, K.
Title Correlation between the fluorination degree of perfluorinated zinc phthalocyanines, their singlet oxygen generation ability, and their photoelectrochemical response for phenol sensing Type A1 Journal article
Year 2022 Publication Analytical chemistry Abbreviated Journal Anal Chem
Volume 94 Issue 13 Pages 5221-5230
Keywords A1 Journal article; Organic synthesis (ORSY); Sustainable Energy, Air and Water Technology (DuEL); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract Electron-withdrawing perfluoroalkyl peripheral groups grafted on phthalocyanine (Pc) macrocycles improve their single-site isolation, solubility, and resistance to self-oxidation, all beneficial features for catalytic applications. A high degree of fluorination also enhances the reducibility of Pcs and could alter their singlet oxygen (1O2) photoproduction. The ethanol/toluene 20:80 vol % solvent mixture was found to dissolve perfluorinated FnPcZn complexes, n = 16, 52, and 64, and minimize the aggregation of the sterically unencumbered F16PcZn. The 1O2 production ability of FnPcZn complexes was examined using 9,10-dimethylanthracene (DMA) and 2,2,6,6-tetramethylpiperidine (TEMP) in combination with UV–vis and electron paramagnetic resonance (EPR) spectroscopy, respectively. While the photoreduction of F52PcZn and F64PcZn in the presence of redox-active TEMP lowered 1O2 production, DMA was a suitable 1O2 trap for ranking the complexes. The solution reactivity was complemented by solid-state studies via the construction of photoelectrochemical sensors based on TiO2-supported FnPcZn, FnPcZn|TiO2. Phenol photo-oxidation by 1O2, followed by its electrochemical reduction, defines a redox cycle, the 1O2 production having been found to depend on the value of n and structural features of the supported complexes. Consistent with solution studies, F52PcZn was found to be the most efficient 1O2 generator. The insights on reactivity testing and structural–activity relationships obtained may be useful for designing efficient and robust sensors and for other 1O2-related applications of FnPcZn.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000786254500002 Publication Date 2022-03-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.4 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 7.4
Call Number UA @ admin @ c:irua:187522 Serial 7141
Permanent link to this record
 
 
Author (down) Neven, L.
Title Singlet oxygen-based photoelectrochemical detection of phenolic contaminants Type Doctoral thesis
Year 2022 Publication Abbreviated Journal
Volume Issue Pages 234 p.
Keywords Doctoral thesis; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract Phenolic compounds can be found everywhere in our daily lives but exhibit high toxicity, low (bio)degradability and hormone-disrupting effects when they are released in the environment. It is for this reason imperative to develop detection strategies for these pollutants. A promising approach involves the use of a photoelectrochemical (PEC) sensor. In this sensor, a photosensitiser (PS) type II, which generates 1O2 under illumination, is used to oxidise phenolic compounds present in the sample. The oxidised phenols are reduced at the electrode surface leading to the generation of an electrocatalytic redox cycle. In this thesis, an in-depth understanding, through the identification of the reactive oxygen species (ROS) in the PEC sensing mechanism, is obtained. The detection strategy is optimised by choosing the PS with the highest 1O2 production and by optimising the detection parameters so that the PEC sensor can be successfully applied for the detection of phenols in industrial samples. First, it was determined that the use of highly fluorinated zinc phthalocyanine derivatives, F52PcZn and F64PcZn, as photocatalysts was optimal for the sensing of phenol due to their high 1O2 production and improved single-site isolation. However, next to 1O2, it was shown that the ROS O2•- and H2O2 were also generated in the PEC sensor. Their contribution to the photocurrent response was studied by rotating disk electrode measurements in function of the pH and applied potential. After this, the PEC detection strategy was optimised in terms of pH and applied potential for the detection of doxycycline, cefadroxil, and phenol. It was found that the use of alkaline pH-levels led to nmol L-1-level detection limits. The combination with square wave voltammetry (SWV) was, also, proposed to allow the quantification and identification of phenolic compounds in a specific sample. At last, the developed PEC and SWV sensors were applied for the measurement of phenolic compounds in industrial water samples. The PEC sensor could follow the decrease of the phenolic concentration throughout the wastewater treatment process while the SWV sensor provided the electrochemical fingerprints of these samples. The thesis concluded that the use of the PEC sensor was advantageous in the measurement of lower concentrated phenolic samples due to its high sensitivity and fast measurement time in comparison to commercial test kits.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:187029 Serial 8932
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Author (down) Nerl, H.C.; Pokle, A.; Jones, L.; Müller‐Caspary, K.; Bos, K.H.W.; Downing, C.; McCarthy, E.K.; Gauquelin, N.; Ramasse, Q.M.; Lobato, I.; Daly, D.; Idrobo, J.C.; Van Aert, S.; Van Tendeloo, G.; Sanvito, S.; Coleman, J.N.; Cucinotta, C.S.; Nicolosi, V.
Title Self‐Assembly of Atomically Thin Chiral Copper Heterostructures Templated by Black Phosphorus Type A1 Journal article
Year 2019 Publication Advanced functional materials Abbreviated Journal Adv Funct Mater
Volume 29 Issue 37 Pages 1903120
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000478478400001 Publication Date 2019-07-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1616-301X ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 1 Open Access OpenAccess
Notes European Research Council, 2DNanoCaps TC2D CoG 3D2DPrint CoG Picometrics grant agreement No. 770887; Engineering and Physical Sciences Research Council, EP/P033555/1 EP/R029431 ; Science Foundation Ireland, HPC1600932 ; Approved Most recent IF: 12.124
Call Number EMAT @ emat @c:irua:161901 Serial 5362
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Author (down) Nerantzaki, M.; Filippousi, M.; Van Tendeloo, G.; Terzopoulou, Z.; Bikiaris, D.; Goudouri, O.M.; Detsch, R.; Grueenewald, A.; Boccaccini, A.R.
Title Novel poly(butylene succinate) nanocomposites containing strontium hydroxyapatite nanorods with enhanced osteoconductivity for tissue engineering applications Type A1 Journal article
Year 2015 Publication Express polymer letters Abbreviated Journal Express Polym Lett
Volume 9 Issue 9 Pages 773-789
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Three series of poly(butylene succinate) (PBSu) nanocomposites containing 0.5, 1 and 2.5 wt% strontium hydroxyapatite [Sr-5(PO4)(3)OH] nanorods (SrHAp nrds) were prepared by in situ polymerisation. The structural effects of Sr-5(PO4)(3)OH nanorods, for the different concentrations, inside the polymeric matrix (PBSu), were studied through high angle annular dark field scanning transmission electron microscopy (HAADF-STEM). HAADF-STEM measurements revealed that the SrHAp nanorods at low concentrations are dispersed inside the polymeric PBSu matrix while in 1 wt% some aggregates are formed. These aggregations affect the mechanical properties giving an enhancement for the concentration of 0.5 wt% SrHAp nrds in tensile strength, while a reduction is recorded for higher loadings of the nanofiller. Studies on enzymatic hydrolysis revealed that all nanocomposites present higher hydrolysis rates than neat PBSu, indicating that nanorods accelerate the hydrolysis degradation process. In vitro bioactivity tests prove that SrHAp nrds promote the formation of hydroxyapatite on the PBSu surface. All nanocomposites were tested also in relevant cell culture using osteoblast-like cells (MG-63) to demonstrate their biocompatibility showing SrHAp nanorods support cell attachment.
Address
Corporate Author Thesis
Publisher Budapest University of Technology and Economics Department of Polymer Engineering Place of Publication Budapest, Hungary Editor
Language Wos 000357287800004 Publication Date 2015-06-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1788-618X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.983 Times cited 21 Open Access
Notes 262348 Esmi Approved Most recent IF: 2.983; 2015 IF: 2.761
Call Number c:irua:127009 Serial 2382
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Author (down) Nematollahi, P.; Neyts, E.C.
Title A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube Type A1 Journal article
Year 2018 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 439 Issue 439 Pages 934-945
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000427457100112 Publication Date 2018-01-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 8 Open Access Not_Open_Access
Notes Approved Most recent IF: 3.387
Call Number UA @ lucian @ c:irua:150745 Serial 4960
Permanent link to this record
 
 
Author (down) Nematollahi, P.; Neyts, E.C.
Title Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study Type A1 Journal article
Year 2019 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 496 Issue 496 Pages 143618
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000488957400004 Publication Date 2019-08-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 2 Open Access
Notes Approved Most recent IF: 3.387
Call Number UA @ admin @ c:irua:163695 Serial 6294
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Author (down) Nematollahi, P.; Neyts, E.C.
Title Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N₂O and O₂ as oxidants Type A1 Journal article
Year 2020 Publication Applied Catalysis A-General Abbreviated Journal Appl Catal A-Gen
Volume 602 Issue Pages 117716-10
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N2O and O-2) using density functional theory (DFT) calculation. We found that DOMM on CoN3-G utilizing the N2O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN3-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO2 and H2O due to the required low activation barriers. Moreover, the adsorption behaviors of CHx (x = 0-4) species and dehydrogenation of CHx (x = 1-4) species on CoN3-G are investigated. We concluded that CoN3-G can be used as an efficient catalyst for DOMM and N-2O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000554006800046 Publication Date 2020-06-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-860x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.5 Times cited Open Access
Notes ; This work was performed with the financial support from the Doctoral Fund of the Antwerp University (NO. BOFLP33099). All the simulations are performed on resources provided by the high-performance computing center of Antwerp University. ; Approved Most recent IF: 5.5; 2020 IF: 4.339
Call Number UA @ admin @ c:irua:171219 Serial 6485
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Author (down) Nematollahi, P.; Neyts, E.C.
Title Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction Type A1 Journal article
Year 2022 Publication Journal Of Physical Chemistry A Abbreviated Journal J Phys Chem A
Volume 126 Issue 20 Pages 3080-3089
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000804119800003 Publication Date 2022-05-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1089-5639; 1520-5215 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.9 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 2.9
Call Number UA @ admin @ c:irua:189023 Serial 7146
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Author (down) Nematollahi, P.; Neyts, E.C.
Title Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies Type A1 Journal article
Year 2022 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 126 Issue 34 Pages 14460-14469
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000859545200001 Publication Date 2022-08-17
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
Impact Factor 3.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.7
Call Number UA @ admin @ c:irua:191469 Serial 7268
Permanent link to this record
 
 
Author (down) Nematollahi, P.; Neyts, E.C.
Title Linking bi-metal distribution patterns in porous carbon nitride fullerene to its catalytic activity toward gas adsorption Type A1 Journal article
Year 2021 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel
Volume 11 Issue 7 Pages 1794
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H-2, and N-2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000676140500001 Publication Date 2021-07-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.553 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.553
Call Number UA @ admin @ c:irua:180372 Serial 8174
Permanent link to this record
 
 
Author (down) Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C.
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
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000693413400013 Publication Date 2021-08-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:181538 Serial 7805
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Author (down) Nematollahi, P.; Esrafili, M.D.; Neyts, E.C.
Title The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules Type A1 Journal article
Year 2018 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume 672-673 Issue 672-673 Pages 39-46
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000432614700007 Publication Date 2018-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.062 Times cited 1 Open Access OpenAccess
Notes Approved Most recent IF: 2.062
Call Number UA @ lucian @ c:irua:151478 Serial 5044
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Author (down) Nematollahi, P.; Barbiellini, B.; Bansil, A.; Lamoen, D.; Qingying, J.; Mukerjee, S.; Neyts, E.C.
Title Identification of a Robust and Durable FeN4CxCatalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand Type A1 Journal article
Year 2022 Publication ACS catalysis Abbreviated Journal Acs Catal
Volume Issue Pages 7541-7549
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Although recent studies have advanced the understanding of pyrolyzed

Fe−N−C materials as oxygen reduction reaction (ORR) catalysts, the atomic and

electronic structures of the active sites and their detailed reaction mechanisms still remain unknown. Here, based on first-principles density functional theory (DFT) computations, we discuss the electronic structures of three FeN4 catalytic centers with different local topologies of the surrounding C atoms with a focus on unraveling the mechanism of their ORR activity in acidic electrolytes. Our study brings back a forgotten, synthesized pyridinic Fe−N coordinate to the community’s attention, demonstrating that this catalyst can exhibit excellent activity for promoting direct four-electron ORR through the addition of a fifth ligand such as −NH2, −OH, and −SO4. We also identify sites with good stability properties through the combined use of our DFT calculations and Mössbauer spectroscopy data.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000823193100001 Publication Date 2022-06-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS full record; WoS citing articles
Impact Factor 12.9 Times cited Open Access OpenAccess
Notes Basic Energy Sciences, DE-FG02-07ER46352 ; Fonds Wetenschappelijk Onderzoek, 1261721N ; Opetus- ja Kulttuuriministeri?; Department of Energy, DE-EE0008416 ; Approved Most recent IF: 12.9
Call Number EMAT @ emat @c:irua:189000 Serial 7073
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Author (down) Nematollahi, P.
Title Density functional theory calculations for understanding gas conversion reactions on single metal atom embedded carbon-based nanocatalysts Type Doctoral thesis
Year 2020 Publication Abbreviated Journal
Volume Issue Pages 173 p.
Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:169310 Serial 6481
Permanent link to this record
 
 
Author (down) Nematollahi, P.
Title Selectivity of Mo-NC sites for electrocatalytic N₂ reduction : a function of the single atom position on the surface and local carbon topologies Type A1 Journal article
Year 2023 Publication Applied surface science Abbreviated Journal
Volume 612 Issue Pages 155908-155909
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Transition metal (TM) doped two-dimensional single-atom catalysts are known as a promising class of catalysts for electrocatalytic gas conversion. However, the detailed mechanisms that occur at the surface of these catalysts are still unknown. In the present work, we simulate three Mo-doped nitrogenated graphene structures. In each catalyst, the position of the Mo active site and the corresponding local carbon topologies are different, i.e. MoN4C10 with in-plane Mo atom, MoN4C8 in which Mo atom bridges two adjacent armchair-like graphitic edges, and MoN2C3 in which Mo is doped at the edge of the graphene sheet. Using Density Functional Theory (DFT) calculations we discuss the electrocatalytic activity of Mosingle bondNsingle bondC structures for nitrogen reduction reaction (NRR) with a focus on unraveling the corresponding mechanisms concerning different Mo site positions and C topologies. Our results indicate that the position of the active site centers has a great effect on its electrocatalytic behavior. The gas phase N2 efficiently reduces to ammonia on MoN4C8 via the distal mechanism with an onset potential of −0.51 V. We confirm that the proposed pyridinic structure, MoN4C8, can catalyze NRR effectively with a low overpotential of 0.35 V.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000901469900003 Publication Date 2022-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 6.7; 2023 IF: 3.387
Call Number UA @ admin @ c:irua:192430 Serial 7275
Permanent link to this record
 
 
Author (down) Nelson, J.W.; Williams, I.; Johansson, T.B.; Van Grieken, R.E.
Title Elemental analysis of aerosols using proton-scattering Type A1 Journal article
Year 1974 Publication IEEE transactions on nuclear science Abbreviated Journal
Volume Ns21 Issue 1 Pages 618-621
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Elemental analysis for all of the light elements up through chlorine by elastic scattering of 16 MeV protons has been shown to be feasible. Basic problems associated with such measurements are discussed including kinematics, angular distribution, and sample backings. Spectra are presented for air particulate matter for both a total filter (Nuclepore) and a size fractionated air impactor (polystyrene backed) sample. The method is absolute, non destructive and can be used in conjunction with proton induced x-ray fluorescence to quantitatively analyze all elements in the same sample in minutes of time.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1974S533700086 Publication Date 2008-07-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0018-9499 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:113642 Serial 7881
Permanent link to this record
 
 
Author (down) Nelissen, K.; Partoens, B.; van den Broeck, C.
Title Work and dissipation in 2D clusters Type A1 Journal article
Year 2009 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 88 Issue 3 Pages 30001-30001,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We show by extensive numerical simulations, that far-from-equilibrium experiments on dusty plasmas and on dipole particles in a circular cavity are good candidates for the verification of the Jarzynski equality, the Crooks relation and, to a lesser extent, of the recently obtained microscopic expression for the dissipated work.
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000271961400001 Publication Date 2009-11-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 2 Open Access
Notes Approved Most recent IF: 1.957; 2009 IF: 2.893
Call Number UA @ lucian @ c:irua:86925 Serial 3922
Permanent link to this record
 
 
Author (down) Nelissen, K.; Partoens, B.; Schweigert, I.; Peeters, F.M.
Title Induced order and re-entrant melting in classical two-dimensional binary clusters Type A1 Journal article
Year 2006 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 74 Issue 6 Pages 1046-1052
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000238029600017 Publication Date 2006-05-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 17 Open Access
Notes Approved Most recent IF: 1.957; 2006 IF: 2.229
Call Number UA @ lucian @ c:irua:59453 Serial 1602
Permanent link to this record
 
 
Author (down) Nelissen, K.; Partoens, B.; Peeters, F.M.
Title Bubble, stripe, and ring phases in a two-dimensional cluster with competing interactions Type A1 Journal article
Year 2005 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 71 Issue Pages 066204,1-11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000230275000049 Publication Date 2005-06-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 30 Open Access
Notes Approved Most recent IF: 2.366; 2005 IF: 2.418
Call Number UA @ lucian @ c:irua:62446 Serial 258
Permanent link to this record
 
 
Author (down) Nelissen, K.; Partoens, B.; Peeters, F.M.
Title Dynamics of topological defects and the effects of the cooling rate on finite-size two-dimensional screened Coulomb clusters Type A1 Journal article
Year 2007 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 79 Issue 6 Pages 66001,1-5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000250409500013 Publication Date 2007-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 9 Open Access
Notes Approved Most recent IF: 1.957; 2007 IF: 2.206
Call Number UA @ lucian @ c:irua:66690 Serial 785
Permanent link to this record
 
 
Author (down) Nelissen, K.; Partoens, B.; Peeters, F.M.
Title Influence of a defect particle on the structure of a classical two-dimensional cluster Type A1 Journal article
Year 2004 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 69 Issue Pages 046605,1-6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000221253000064 Publication Date 2004-04-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 27 Open Access
Notes Approved Most recent IF: 2.366; 2004 IF: NA
Call Number UA @ lucian @ c:irua:62443 Serial 1611
Permanent link to this record
 
 
Author (down) Nelissen, K.; Partoens, B.; Peeters, F.M.
Title Influence of an ellipsoid on the angular order in a two-dimensional cluster Type A1 Journal article
Year 2011 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 84 Issue 3 Pages 031405,1-031405,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The influence of an ellipsoid on the angular order of two-dimensional classical clusters is investigated through Brownian dynamics simulations. We found the following: (1) The presence of an ellipsoid does not influence the start of the angular melting, but reduces the rate at which the inner rings can rotate with respect to each other. (2) Even a small eccentricity of the ellipsoid leads to a stabilization of the angular order of the system. (3) Depending on the position of the ellipsoid in the cluster, a reentrant behavior in the angular order is observed before full radial melting of the cluster sets in. (4) The ellipsoid can lead to a two-step angular melting process: First, the rotation of the inner rings with respect to each other is hindered by the ellipsoid, but on further increasing the kinetic energy of the system, the ellipsoid just starts to behave as a spherical particle with different mobility. The effect of an ellipsoid on the molten system does not depend crucially on the interparticle interaction, but a softer parabolic confinement reduces the angular stabilization.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000296495000007 Publication Date 2011-09-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record
Impact Factor 2.366 Times cited Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and CNPq. ; Approved Most recent IF: 2.366; 2011 IF: 2.255
Call Number UA @ lucian @ c:irua:93612 Serial 1615
Permanent link to this record
 
 
Author (down) Nelissen, K.; Misko, V.R.; Peeters, F.M.
Title Single-file diffusion of interacting particles in a one-dimensional channel Type A1 Journal article
Year 2007 Publication Epl Abbreviated Journal Epl-Europhys Lett
Volume 80 Issue 5 Pages 56004,1-5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000251647900018 Publication Date 2007-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 48 Open Access
Notes Approved Most recent IF: 1.957; 2007 IF: 2.206
Call Number UA @ lucian @ c:irua:67336 Serial 3022
Permanent link to this record
 
 
Author (down) Nelissen, K.; Matulis, A.; Partoens, B.; Kong, M.; Peeters, F.M.
Title Spectrum of classical two-dimensional Coulomb clusters Type A1 Journal article
Year 2006 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 73 Issue 1 Pages 016607,1-7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000235008800095 Publication Date 2006-01-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 33 Open Access
Notes Approved Most recent IF: 2.366; 2006 IF: 2.438
Call Number UA @ lucian @ c:irua:56611 Serial 3075
Permanent link to this record
 
 
Author (down) Nelissen, K.; Heytens, L.; Schweigert, V.A.; Peeters, F.M.
Title Reentrant melting of a classical two-dimensional binary cluster Type A1 Journal article
Year 2005 Publication AIP conference proceedings Abbreviated Journal
Volume 799 Issue Pages 347-350
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A system of classical charged particles interacting through a dipole repulsive potential, which are confined in a two-dimensional hardwall trap, is studied. The cluster consists of 16 particles, together with 4 defect particles. The technique of Brownian dynamics is used to simulate experimental binary colloidal systems [1]. The melting properties and the reentrant behavior of the system, which was studied before for clusters of identical particles [2], are studied for the binary mixture. The defect particles, which have a smaller charge than the other particles, stabilize the cluster, melt at a higher value of the coupling parameter F as compared to the other particles and have a strong influence on the melting properties of the other particles.
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0094-243x ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:94767 Serial 2854
Permanent link to this record
 
 
Author (down) Nelen, D.; Manshoven, S.; Peeters, J.R.; Vanegas, P.; D'Haese, N.; Vrancken, K.
Title A multidimensional indicator set to assess the benefits of WEEE material recycling Type A1 Journal article
Year 2014 Publication Journal of cleaner production Abbreviated Journal
Volume 83 Issue Pages 305-316
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract EU strategies for waste management have long recognized the key role of recycling to move towards sustainable consumption and production. This resulted in a range of regulatory measures, among which the Waste Electrical and Electronic Equipment (WEEE) directive, which sets weight-based targets for recovery, preparation for re-use and recycling. The increasing strategic relevance of the supply of raw materials has, however, spurred a more integrated approach towards resource efficiency. In addition to the prevention of disposal, recycling practices are now also meant to contribute to sustainable materials management by pursuing (i) a higher degree of material cycle closure, (ii) an improved recovery of strategically relevant materials, and (iii) the avoidance of environmental burdens associated with the extraction and refining of primary raw materials. In response to this evolution, this paper reports about the development of an indicator set that allows to quantitatively demonstrate these recycling benefits, hence going further than the weight-based objectives employed in the WEEE directive. The indicators can be calculated for WEEE recycling processes for which information is available on both input and output fractions. It offers a comprehensive framework that aims to support decision making processes on product design, to identify opportunities for the optimization of WEEE End-of-Life scenarios, and to assess the achieved (or expected) results of implemented (or planned) recycling optimization strategies. The paper is illustrated by a case study on the recycling of LCD televisions. (C) 2014 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000343781500030 Publication Date 2014-07-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0959-6526 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:121160 Serial 7393
Permanent link to this record