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| Author | Nicholls, D.; Li, R.R.; Ware, B.; Pansegrau, C.; Çakir, D.; Hoffmann, M.R.; Oncel, N. | ||||
| Title | Scanning tunneling microscopy and density functional theory study on zinc(II)-phthalocyanine tetrasulfonic acid on bilayer epitaxial graphene on silicon carbide(0001) | Type | A1 Journal article | ||
| Year | 2015 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 119 | Issue | 119 | Pages | 9845-9850 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Zinc(II)-phthalocyanine tetrasulfonic acid (Zn-PcS) molecules physisorbed on bilayer epitaxial graphene on silicon carbide (SiC(0001)) were studied by using scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT). Two different methods were used to deposit Zn-PcS molecules and regardless of the method being used, the surface coverage stayed very low indicating the weakness of surface-molecule interaction. STS measurements revealed that derivative of tunneling current with respect to voltage (dI/dV) measured on Zn-PcS molecules did not exhibit the characteristic dip observed on dI/dV curves of pristine bilayer epitaxial graphene. DFT calculations show that the energy of the lowest unoccupied molecular orbital (LUMO) of the Zn-PcS molecule is below the Dirac point of graphene which enhances local density of states (LDOS). We attribute the disappearance of the dip in the dI/dV curves measured on the Zn-PcS/bilayer system to the LUMO of Zn-PcS. Charge density calculations along Zn-PcS/graphene interface reveal that there is a small charge transfer from graphene to the molecule. Calculated adsorption energy (3.13 eV) of the molecule is notably low and is consistent with the observed low surface coverage at room temperature. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000354339000020 | Publication Date | 2015-04-15 | |
| 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 | 3 | Open Access | |
Notes  |
; We gratefully acknowledge the NSF (Grant Nos.: DMR-1306101, EPS-814442, and EPS-1354366) for financial support. ; | Approved | Most recent IF: 4.536; 2015 IF: 4.772 | ||
| Call Number | c:irua:126370 | Serial | 2947 | ||
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| Author | Mehta, A.N.; Mo, J.; Pourtois, G.; Dabral, A.; Groven, B.; Bender, H.; Favia, P.; Caymax, M.; Vandervorst, W. | ||||
| Title | Grain-boundary-induced strain and distortion in epitaxial bilayer MoS₂ lattice | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 11 | Pages | 6472-6478 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Grain boundaries between 60 degrees rotated and twinned crystals constitute the dominant type of extended line defects in two-dimensional transition metal dichalcogenides (2D MX2) when grown on a single crystalline template through van der Waals epitaxy. The two most common 60 degrees grain boundaries in MX2 layers, i.e., beta- and gamma-boundaries, introduce distinct distortion and strain into the 2D lattice. They impart a localized tensile or compressive strain on the subsequent layer, respectively, due to van der Waals coupling in bilayer MX2 as determined by combining atomic resolution electron microscopy, geometric phase analysis, and density functional theory. Based on these observations, an alternate route to strain engineering through controlling intrinsic van der Waals forces in homobilayer MX2 is proposed. In contrast to the commonly used external means, this approach enables the localized application of strain to tune the electronic properties of the 2D semiconducting channel in ultra-scaled nanoelectronic applications. | ||||
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| Language | Wos | 000526396000067 | Publication Date | 2020-02-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | 2 | Open Access | |
| Notes |
; ; | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
| Call Number | UA @ admin @ c:irua:168625 | Serial | 6528 | ||
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| Author | Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A. | ||||
| Title | Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 46 | Pages | 25816-25824 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1). | ||||
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| Language | Wos | 000731170500008 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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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 | Not_Open_Access | |
| Notes |
A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the | Approved | Most recent IF: 4.536 | ||
| Call Number | UA @ admin @ c:irua:184866 | Serial | 7066 | ||
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| Author | Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Activation of CO2on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 12 | Pages | 6747-6755 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases significantly upon increasing the applied electric field strength. In addition, rougher surfaces respond more effectively to the presence of the external electric field toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric field effect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric field shows only a marginal effect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the effects of an external electric field, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes. | ||||
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| Language | Wos | 000526396900030 | Publication Date | 2020-03-26 | |
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| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | Open Access | ||
| Notes |
Bijzonder Onderzoeksfonds, 32249 ; The financial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:168606 | Serial | 6361 | ||
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| Author | Mernissi Cherigui, E.A.; Sentosun, K.; Bouckenooge, P.; Vanrompay, H.; Bals, S.; Terryn, H.; Ustarroz, J. | ||||
| Title | A Comprehensive Study of the Electrodeposition of Nickel Nanostructures from Deep Eutectic Solvents: Self-Limiting Growth by Electrolysis of Residual Water | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 121 | Pages | 9337-9347 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride – urea (1:2 ChCl-U) deep eutectic solvent (DES). By combining electrochemical techniques with ex-situ FE-SEM, XPS, HAADF-STEM and EDX, the electrochemical processes occurring during nickel deposition were better understood. Special attention was given to the interaction between the solvent and the growing nickel nanoparticles. The application of a suffciently negative potential results into the electrocatlytic hydrolisis of residual water in the DES, which leads to the formation of a mixed layer of Ni/Ni(OH)2(ads). In addition, hydrogen bonds between hydroxide species and the DES components could be formed, quenching the growth of the nickel clusters favouring their aggregation. Due to these processes, a highly dense distribution of nickel nanostructures can be obtained within a wide potential range. Understanding the role of residual water and the interactions at the interface during metal electrodeposition from DESs is essential to produce supported nanostructures in a controllable way for a broad range of applications and technologies. | ||||
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| Language | Wos | 000400881100027 | Publication Date | 2017-04-12 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 66 | Open Access | OpenAccess |
| Notes |
E.A. Mernissi Cherigui acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S. Bals acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). H.V. gratefully acknowledges financial support by the Flemish Fund for Scientifi c Research (FWO Vlaanderen). Finally, J. Ustarroz acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara | Approved | Most recent IF: 4.536 | ||
| Call Number | EMAT @ emat @ c:irua:142208UA @ admin @ c:irua:142208 | Serial | 4551 | ||
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| Author | Liang, D.; Follens, L.R.A.; Aerts, A.; Martens, J.A.; Van Tendeloo, G.; Kirschhock, C.E.A. | ||||
| Title | TEM observation of aggregation steps in room-temperature silicalite-1 zeolite formation | Type | A1 Journal article | ||
| Year | 2007 | Publication | Journal of physical chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 111 | Issue | 39 | Pages | 14283-14285 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Language | Wos | 000249838300002 | Publication Date | 2007-09-11 | |
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| ISSN | 1932-7447; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 41 | Open Access | |
| Notes |
ESA; IWT – Flanders; FWO | Approved | Most recent IF: 4.536; 2007 IF: NA | ||
| Call Number | UA @ lucian @ c:irua:66617 | Serial | 3481 | ||
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| Author | Shenderova, O.A.; Vlasov, I.I.; Turner, S.; Van Tendeloo, G.; Orlinskii, S.B.; Shiryaev, A.A.; Khomich, A.A.; Sulyanov, S.N.; Jelezko, F.; Wrachtrup, J. | ||||
| Title | Nitrogen control in nanodiamond produced by detonation shock-wave-assisted synthesis | Type | A1 Journal article | ||
| Year | 2011 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 115 | Issue | 29 | Pages | 14014-14024 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Development of efficient production methods of nanodiamond (ND) particles containing substitutional nitrogen and nitrogen-vacancy (NV) complexes remains an important goal in the nanodiamond community. ND synthesized from explosives is generally not among the preferred candidates for imaging applications owing to lack of optically active particles containing NV centers. In this paper, we have systematically studied representative classes of NDs produced by detonation shock wave conversion of different carbon precursor materials, namely, graphite and a graphite/hexogen mixture into ND, as well as ND produced from different combinations of explosives using different cooling methods (wet or dry cooling). We demonstrate that (i) the N content in nanodiamond particles can be controlled through a correct selection of the carbon precursor material (addition of graphite, explosives composition); (ii) particles larger than approximately 20 nm may contain in situ produced optically active NV centers, and (iii) in ND produced from explosives, NV centers are detected only in ND produced by wet synthesis. ND synthesized from a mixture of graphite/explosive contains the largest amount of NV centers formed during synthesis and thus deserves special attention. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000292892500009 | Publication Date | 2011-06-08 | |
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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 | 54 | Open Access | |
| Notes |
Esteem 026019; Fwo | Approved | Most recent IF: 4.536; 2011 IF: 4.805 | ||
| Call Number | UA @ lucian @ c:irua:91259 | Serial | 2342 | ||
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| Author | Shenderova, O.; Koscheev, A.; Zaripov, N.; Petrov, I.; Skryabin, Y.; Detkov, P.; Turner, S.; Van Tendeloo, G. | ||||
| Title | Surface chemistry and properties of ozone-purified detonation nanodiamonds | Type | A1 Journal article | ||
| Year | 2011 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 115 | Issue | 20 | Pages | 9827-9837 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Nanodiamond from ozone purification (NDO) demonstrates very distinctive properties within the class of detonation nanodiamonds, namely very high acidity and high colloidal stability in a broad pH range. To understand the origin of these unusual properties of NDO, the nature of the surface functional groups formed during detonation soot oxidation by ozone needs to be revealed. In this work, thermal desorption mass spectrometry (TDMS) and IR spectroscopy were used for the identification of surface groups and it was concluded that carboxylic anhydride groups prevail on the NDO surface. On the basis of the temperature profiles of the desorbed volatile products and their mass balance, it is hypothesized that decomposition of carboxylic anhydride groups from NDO during heating proceeds by two different mechanisms. Other distinctive features of NDO in comparison with air-treated nanodiamond are also reported. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000290652200001 | Publication Date | 2011-04-28 | |
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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 | 105 | Open Access | |
| Notes |
Esteem 026019; Fwo | Approved | Most recent IF: 4.536; 2011 IF: 4.805 | ||
| Call Number | UA @ lucian @ c:irua:89556 | Serial | 3394 | ||
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| Author | Filippousi, M.; Angelakeris, M.; Katsikini, M.; Paloura, E.; Efthimiopoulos, I.; Wang, Y.; Zamboulis, D.; Van Tendeloo, G. | ||||
| Title | Surfactant effects on the structural and magnetic properties of iron oxide nanoparticles | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 118 | Issue | 29 | Pages | 16209-16217 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Iron oxide nanoparticles were prepared using the simplest and most efficient chemical route, the coprecipitation, in the absence and the presence of three different and widely used surfactants. The purpose of this study is to investigate the possible influence of the different surfactants on the structure and therefore on the magnetic properties of the iron oxide nanoparticles. Thus, different techniques were employed in order to elucidate the composition and structure of the magnetic iron oxide nanoparticles. By combining transmission electron microscopy with X-ray powder diffraction and X-ray absorption fine structure measurements, we were able to determine and confirm the crystal structure of the constituent iron oxides. The magnetic properties were investigated by measuring the hysteresis loops where the surfactant influence on their collective magnetic behavior and subsequent AC magnetic hyperthermia response is apparent. The results indicate that the produced iron oxide nanoparticles may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field, which is sufficient to provoke damage to the cancer cells. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000339540700073 | Publication Date | 2014-07-04 | |
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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 | 47 | Open Access | |
| Notes |
European Research Council under the seventh Framework Program (FP7); ERC Grant No. 246791 – COUNTATOMS; IAP-AIP functional Supramolecular structure IUAP P7/05 | Approved | Most recent IF: 4.536; 2014 IF: 4.772 | ||
| Call Number | UA @ lucian @ c:irua:118129 | Serial | 3398 | ||
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| Author | Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C. | ||||
| Title | High Coke Resistance of a TiO2Anatase (001) Catalyst Surface during Dry Reforming of Methane | Type | A1 Journal Article | ||
| Year | 2018 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 122 | Issue | 17 | Pages | 9389-9396 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0−3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2. The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300−1000 K. Furthermore, we found that dehydrogenation of CH3, CH2, and CH will only occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction. | ||||
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| Language | Wos | 000431723700014 | Publication Date | 2018-05-03 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 1 | Open Access | OpenAccess |
| Notes |
Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:151529c:irua:152816 | Serial | 5000 | ||
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| Author | Heijkers, S.; Bogaerts, A. | ||||
| Title | CO2Conversion in a Gliding Arc Plasmatron: Elucidating the Chemistry through Kinetic Modeling | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 41 | Pages | 22644-22655 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | By means of chemical kinetics modeling, it is possible to elucidate the main dissociation mechanisms of CO2 in a gliding arc plasmatron (GAP). We obtain good agreement between the calculated and experimental conversions and energy efficiencies, indicating that the model can indeed be used to study the underlying mechanisms. The calculations predict that vibration-induced dissociation is the main dissociation mechanism of CO2, but it occurs mainly from the lowest vibrational levels because of fast thermalization of the vibrational distribution. Based on these findings, we propose ideas for improving the performance of the GAP, but testing of these ideas in the simulations reveals that they do not always lead to significant enhancement, because of other side effects, thus illustrating the complexity of the process. Nevertheless, the model allows more insight into the underlying mechanisms to be obtained and limitations to be identified. | ||||
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| Language | Wos | 000413617900007 | Publication Date | 2017-10-19 | |
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| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 6 | Open Access | OpenAccess |
| Notes |
Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:147436 | Serial | 4801 | ||
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| Author | Wang, W.; Snoeckx, R.; Zhang, X.; Cha, M.S.; Bogaerts, A. | ||||
| Title | Modeling Plasma-based CO2and CH4Conversion in Mixtures with N2, O2, and H2O: The Bigger Plasma Chemistry Picture | Type | A1 Journal article | ||
| Year | 2018 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 122 | Issue | 16 | Pages | 8704-8723 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Because of the unique properties of plasma technology, its use in gas conversion applications is gaining significant interest around the globe. Plasma-based CO2 and CH4 conversion has become a major research area. Many investigations have already been performed regarding the single-component gases, that is, CO2 splitting and CH4 reforming, as well as for two-component mixtures, that is, dry reforming of methane (CO2/CH4), partial oxidation of methane (CH4/O2), artificial photosynthesis (CO2/H2O), CO2 hydrogenation (CO2/H2), and even first steps toward the influence of N2 impurities have been taken, that is, CO2/N2 and CH4/N2. In this Feature Article we briefly discuss the advances made in literature for these different steps from a plasma chemistry modeling point of view. Subsequently, we present a comprehensive plasma chemistry set, combining the knowledge gathered in this field so far and supported with extensive experimental data. This set can be used for chemical kinetics plasma modeling for all possible combinations of CO2, CH4, N2, O2, and H2O to investigate the bigger picture of the underlying plasmachemical pathways for these mixtures in a dielectric barrier discharge plasma. This is extremely valuable for the optimization of existing plasma-based CO2 conversion and CH4 reforming processes as well as for investigating the influence of N2, O2, and H2O on these processes and even to support plasma-based multireforming processes. |
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| Language | Wos | 000431151200002 | Publication Date | 2018-04-26 | |
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| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 28 | Open Access | OpenAccess |
| Notes |
Federaal Wetenschapsbeleid, IAP/7 ; King Abdullah University of Science and Technology; H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0383.16N G.0254.14N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:150969 | Serial | 4922 | ||
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| Author | Berthelot, A.; Bogaerts, A. | ||||
| Title | Modeling of CO2Splitting in a Microwave Plasma: How to Improve the Conversion and Energy Efficiency | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 121 | Pages | 8236-8251 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Microwave plasmas are one of the most promising techniques for CO2 conversion into value-added chemicals and fuels since they are very energy efficient. Nevertheless, experiments show that this high energy efficiency is only reached at low pressures and significantly drops toward atmospheric pressure, which is a clear limitation for industrial applications. In this paper, we use a zerodimensional reaction kinetics model to simulate a CO2 microwave plasma in a pressure range from 50 mbar to 1 bar, in order to evaluate the reasons for this decrease in energy efficiency at atmospheric pressure. The code includes a detailed description of the vibrational kinetics of CO2, CO, and O2 as well as the energy exchanges between them because the vibrational kinetics is known to be crucial for energy efficient CO2 splitting. First, we use a self-consistent gas temperature calculation in order to assess the key performance indicators for CO2 splitting, i.e., the CO2 conversion and corresponding energy efficiency. Our results indicate that lower pressures and higher power densities lead to more vibrational excitation, which is beneficial for the conversion. We also demonstrate the key role of the gas temperature. The model predicts the highest conversion and energy efficiencies at pressures around 300 mbar, which is in agreement with experiments from the literature. We also show the beneficial aspect of fast gas cooling in the afterglow at high pressure. In a second step, we study in more detail the effects of pressure, gas temperature, and power density on the vibrational distribution function and on the dissociation and recombination mechanisms of CO2, which define the CO2 splitting efficiency. This study allows us to identify the limiting factors of CO2 conversion and to propose potential solutions to improve the process. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000400039300002 | Publication Date | 2017-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 47 | Open Access | OpenAccess |
| Notes |
Federaal Wetenschapsbeleid; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:142809 | Serial | 4567 | ||
| Permanent link to this record | |||||
| Author | De Bie, C.; van Dijk, J.; Bogaerts, A. | ||||
| Title | CO2Hydrogenation in a Dielectric Barrier Discharge Plasma Revealed | Type | A1 Journal article | ||
| Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 120 | Issue | 120 | Pages | 25210-25224 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The hydrogenation of carbon dioxide in a dielectric barrier discharge plasma is studied with a one-dimensional fluid model. The spatially averaged densities of the most important end products formed in the CO2/H2 mixture are determined as a function of the initial gas mixing ratio. CO and H2O are found to be present at the highest densities and to a lower content also CH4, C2H6, CH2O, CH3OH, O2, and some other higher hydrocarbons and oxygenates. The main underlying reaction pathways for the conversion of the inlet gases and the formation of CO, CH4, CH2O, and CH3OH are pointed out for various gas mixing ratios. The CO2 conversion and the production of value added products is found to be quite low, also in comparison to a CO2/CH4 mixture, and this can be explained by the model. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000387737900007 | Publication Date | 2016-11-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 16 | Open Access | |
| Notes |
Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:140082 c:irua:139167 | Serial | 4414 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 10 | Pages | 6141-6147 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron affinity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and efficiency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000461537400035 | Publication Date | 2019-03-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 5 | Open Access | Not_Open_Access: Available from 21.02.2020 |
| Notes |
Fonds Wetenschappelijk Onderzoek, 11V8915N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:158117 | Serial | 5160 | ||
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| Author | van ‘t Veer, K.; Engelmann, Y.; Reniers, F.; Bogaerts, A. | ||||
| Title | Plasma-Catalytic Ammonia Synthesis in a DBD Plasma: Role of Microdischarges and Their Afterglows | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 42 | Pages | 22871-22883 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) | ||||
| Abstract | Plasma-catalytic ammonia synthesis is receiving ever increasing attention, especially in packed bed dielectric barrier discharge (DBD) reactors. The latter typically operate in the filamentary regime when used for gas conversion applications. While DBDs are in principle well understood and already applied in the industry, the incorporation of packing materials and catalytic surfaces considerably adds to the complexity of the plasma physics and chemistry governing the ammonia formation. We employ a plasma kinetics model to gain insights into the ammonia formation mechanisms, paying special attention to the role of filamentary microdischarges and their afterglows. During the microdischarges, the synthesized ammonia is actually decomposed, but the radicals created upon electron impact dissociation of N2 and H2 and the subsequent catalytic reactions cause a net ammonia gain in the afterglows of the microdischarges. Under our plasma conditions, electron impact dissociation of N2 in the gas phase followed by the adsorption of N atoms is identified as a rate-limiting step, instead of dissociative adsorption of N2 on the catalyst surface. Both elementary Eley−Rideal and Langmuir−Hinshelwood reaction steps can be found important in plasma-catalytic NH3 synthesis. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000585970300002 | Publication Date | 2020-10-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
| Notes |
Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by 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 calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Järi Van den Hoek and Dr. Yury Gorbanev for providing the experimentally measured electrical characteristics and Dr. Fatme Jardali for creating the TOC graphics. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:173587 | Serial | 6428 | ||
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| Author | Van Alphen, S.; Vermeiren, V.; Butterworth, T.; van den Bekerom, D.C.M.; van Rooij, G.J.; Bogaerts, A. | ||||
| Title | Power Pulsing To Maximize Vibrational Excitation Efficiency in N2Microwave Plasma: A Combined Experimental and Computational Study | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 3 | Pages | 1765-1779 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma is gaining increasing interest for N2 fixation, being a flexible, electricity-driven alternative for the current conventional fossil fuel-based N2 fixation processes. As the vibrational-induced dissociation of N2 is found to be an energy-efficient pathway to acquire atomic N for the fixation processes, plasmas that are in vibrational nonequilibrium seem promising for this application. However, an important challenge in using nonequilibrium plasmas lies in preventing vibrational−translational (VT) relaxation processes, in which vibrational energy crucial for N2 dissociation is lost to gas heating. We present here both experimental and modeling results for the vibrational and gas temperature in a microsecond-pulsed microwave (MW) N2 plasma, showing how power pulsing can suppress this unfavorable VT relaxation and achieve a maximal vibrational nonequilibrium. By means of our kinetic model, we demonstrate that pulsed plasmas take advantage of the long time scale on which VT processes occur, yielding a very pronounced nonequilibrium over the whole N2 vibrational ladder. Additionally, the effect of pulse parameters like the pulse frequency and pulse width are investigated, demonstrating that the advantage of pulsing to inhibit VT relaxation diminishes for high pulse frequencies (around 7000 kHz) and long power pulses (above 400 μs). Nevertheless, all regimes studied here demonstrate a clear vibrational nonequilibrium while only requiring a limited power-on time, and thus, we may conclude that a pulsed plasma seems very interesting for energyefficient vibrational excitation. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000509438600001 | Publication Date | 2020-01-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | Open Access | ||
| Notes |
Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:165586 | Serial | 5443 | ||
| Permanent link to this record | |||||
| Author | Vermeiren, V.; Bogaerts, A. | ||||
| Title | Supersonic Microwave Plasma: Potential and Limitations for Energy-Efficient CO2Conversion | Type | A1 Journal Article | ||
| Year | 2018 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 122 | Issue | 45 | Pages | 25869-25881 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Supersonic flows provide a high thermodynamic nonequilibrium, which is crucial for energy-efficient conversion of CO 2 in microwave plasmas and are therefore of great interest. However, the effect of the flow on the chemical reactions is poorly understood. In this work, we present a combined flow and plasma chemical kinetics model of a microwave CO 2 plasma in a Laval nozzle setup. The effects of the flow field on the different dissociation and recombination mechanisms, the vibrational distribution, and the vibrational transfer mechanism are discussed. In addition, the effect of experimental parameters, like position of power deposition, outlet pressure, and specific energy input, on the CO 2 conversion and energy efficiency is examined. The short residence time of the gas in the plasma region, the shockwave, and the maximum critical heat, and thus power, that can be added to the flow to avoid thermal choking are the main obstacles to reaching high energy efficiencies. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000451101400016 | Publication Date | 2018-11-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 5 | Open Access | Not_Open_Access |
| Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:155412 | Serial | 5070 | ||
| Permanent link to this record | |||||
| Author | Vermeiren, V.; Bogaerts, A. | ||||
| Title | Plasma-Based CO2Conversion: To Quench or Not to Quench? | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 34 | Pages | 18401-18415 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma technology is gaining increasing interest for CO2 conversion. The gas temperature in (and after) the plasma reactor largely affects the performance. Therefore, we examine the effect of cooling/quenching, during and after the plasma, on the CO2 conversion and energy efficiency, for typical “warm” plasmas, by means of chemical kinetics modeling. For plasmas at low specific energy input (SEI ∼ 0.5 eV/molecule), it is best to quench at the plasma end, while for high-SEI plasmas (SEI ∼ 4 eV/molecule), quenching at maximum conversion is better. For low-SEI plasmas, quenching can even increase the conversion beyond the dissociation in the plasma, known as superideal quenching. To better understand the effects of quenching at different plasma conditions, we study the dissociation and recombination rates, as well as the vibrational distribution functions (VDFs) of CO2, CO, and O2. When a high vibrational−translational (VT) nonequilibrium exists at the moment of quenching, the dissociation and recombination reaction rates both increase. Depending on the conversion degree at the moment of quenching, this can lead to a net increase or decrease of CO2 conversion. In general, however, and certainly for equilibrium plasmas at high temperature, quenching after the plasma helps prevent recombination reactions and clearly enhances the final CO2 conversion. We also investigate the effect of different quenching cooling rates on the CO2 conversion and energy efficiency. Finally, we compare plasma-based conversion to purely thermal conversion. For warm plasmas with typical temperatures of 3000−4000 K, the conversion is roughly thermal. | ||||
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| Language | Wos | 000566481000003 | Publication Date | 2020-08-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
| Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; This research was supported by the FWO project (grant no. G.0383.16N) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 810182SCOPE ERC Synergy project). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:172052 | Serial | 6407 | ||
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| Author | Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A. | ||||
| Title | Nanosecond Pulsed Discharge for CO2Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 19 | Pages | 12104-12116 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy efficiencies are in reasonable agreement with experimental results over a wide range of specific energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-efficient CO2 conversion. A significant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy efficiency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-efficient CO2 conversion. | ||||
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| Language | Wos | 000468368800009 | Publication Date | 2019-05-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 4 | Open Access | Not_Open_Access: Available from 26.04.2020 |
| Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant no. G.0383.16N). | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159976 | Serial | 5174 | ||
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| Author | Vermeiren, V.; Bogaerts, A. | ||||
| Title | Improving the Energy Efficiency of CO2Conversion in Nonequilibrium Plasmas through Pulsing | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 29 | Pages | 17650-17665 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Nonequilibrium plasmas offer a pathway for energy-efficient CO2 conversion through vibrationally induced dissociation. However, the efficiency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the effect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Specifically, we show that higher energy efficiencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy efficiencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy efficiencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can significantly improve the energy efficiency at low reduced electric fields (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6). | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000477785000003 | Publication Date | 2019-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 1 | Open Access | |
| Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We also like to thank N. Britun (ChIPS) for the interesting discussions. | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:161621 | Serial | 5289 | ||
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| Author | Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 121 | Pages | 5787-5799 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions. | ||||
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| Language | Wos | 000396969900037 | Publication Date | 2017-03-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 5 | Open Access | OpenAccess |
| Notes |
Fonds Wetenschappelijk Onderzoek, G012413N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:142202 | Serial | 4537 | ||
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| Author | Serrano-Montes, A.B.; Langer, J.; Henriksen-Lacey, M.; Jimenez de Aberasturi, D.; Solís, D.M.; Taboada, J.M.; Obelleiro, F.; Sentosun, K.; Bals, S.; Bekdemir, A.; Stellacci, F.; Liz-Marzán, L.M. | ||||
| Title | Gold Nanostar-Coated Polystyrene Beads as Multifunctional Nanoprobes for SERS Bioimaging | Type | A1 Journal article | ||
| Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 120 | Issue | 120 | Pages | 20860-20868 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Hybrid colloidal nanocomposites comprising polystyrene beads and plasmonic gold nanostars are reported as multifunctional optical nanoprobes. Such self-assembled structures are excellent Raman enhancers for bio-applications as they feature plasmon modes in the near infrared “first biological transparency window”. In this proof of concept study, we used 4- mercaptobenzoic acid as a Raman-active molecule to optimize the density of gold nanostars on polystyrene beads, improving SERS performance and thereby allowing in vitro cell culture imaging. Interestingly, intermediate gold nanostar loadings were found to yield higher SERS response, which was confirmed by electromagnetic modeling. These engineered hybrid nanostructures notably improve the possibilities of using gold nanostars as SERS tags. Additionally, when fluorescently labeled polystyrene bead are used as colloidal carriers, the composite particles can be applied as promising tools for multimodal bioimaging. | ||||
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| Language | Wos | 000384034600045 | Publication Date | 2016-05-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 64 | Open Access | OpenAccess |
| Notes |
Funding is acknowledged from the European Commission (Grant #310445-2 SAVVY), the European Research Council (ERC Advanced Grant #267867 Plasmaquo, and ERC Starting Grant #335078 Colouratom) and the Spanish MINECO (Project MAT2013-46101-R). We thank IKERLAT Polymers for the non-fluorescent PS beads and Prof. Juan Mareque, Prof. Soledad Penades and Dr. Sergio Moya (CIC biomagune) for borrowing various cell lines. D.M.S., J.M.T, and F.O. acknowledge funding from the European Regional Development Fund (ERDF) and the Spanish MINECO (Projects MAT2014-58201-C2-1-R, MAT2014- 58201-C2-2-R), from the ERDF and the Galician Regional Government under agreement for funding the Atlantic Research Center for Information and Communication Technologies (AtlantTIC), and from the ERDF and the Extremadura Regional Government (Junta de Extremadura) under Project IB13185. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ; ECAS_Sara; | Approved | Most recent IF: 4.536 | ||
| Call Number | c:irua:133952 | Serial | 4082 | ||
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| Author | Stambula, S.; Gauquelin, N.; Bugnet, M.; Gorantla, S.; Turner, S.; Sun, S.; Liu, J.; Zhang, G.; Sun, X.; Botton, G.A. | ||||
| Title | Chemical structure of nitrogen-doped graphene with single platinum atoms and atomic clusters as a platform for the PEMFC electrode | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 118 | Issue | 8 | Pages | 3890-3900 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | A platform for producing stabilized Pt atoms and clusters through the combination of an N-doped graphene support and atomic layer deposition (ALD) for the Pt catalysts was investigated using transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM). It was determined, using imaging and spectroscopy techniques, that a wide range of N-dopant types entered the graphene lattice through covalent bonds without largely damaging its structure. Additionally and most notably, Pt atoms and atomic clusters formed in the absence of nanoparticles. This work provides a new strategy for experimentally producing stable atomic and subnanometer cluster catalysts, which can greatly assist the proton exchange membrane fuel cell (PEMFC) development by producing the ultimate surface area to volume ratio catalyst. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000332188100004 | Publication Date | 2014-02-12 | |
| 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 | 57 | Open Access | |
| Notes |
Fwo | Approved | Most recent IF: 4.536; 2014 IF: 4.772 | ||
| Call Number | UA @ lucian @ c:irua:115571 | Serial | 352 | ||
| Permanent link to this record | |||||
| Author | Ustarroz, J.; Ke, X.; Hubin, A.; Bals, S.; Terryn, H. | ||||
| Title | New insights into the early stages of nanoparticle electrodeposition | Type | A1 Journal article | ||
| Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 116 | Issue | 3 | Pages | 2322-2329 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Electrodeposition is an increasingly important method to synthesize supported nanoparticles, yet the early stages of electrochemical nanoparticle formation are not perfectly understood. In this paper, the early stages of silver nanoparticle electrodeposition on carbon substrates have been studied by aberration-corrected TEM, using carbon-coated TEM grids as electrochemical electrodes. In this manner we have access to as-deposited nanoparticle size distribution and structural characterization at the atomic scale combined with electrochemical measurements, which represents a breakthrough in a full understanding of the nanoparticle electrodeposition mechanisms. Whereas classical models, based upon characterization at the nanoscale, assume that electrochemical growth is only driven by direct attachment, the results reported hereafter indicate that early nanoparticle growth is mostly driven by nanocluster surface movement and aggregation. Hence, we conclude that electrochemical nulceation and growth models should be revised and that an electrochemical aggregative growth mechanism should be considered in the early stages of nanoparticle electrodeposition. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000299584400037 | Publication Date | 2011-12-23 | |
| 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 | 104 | Open Access | |
| Notes |
Fwo | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | ||
| Call Number | UA @ lucian @ c:irua:96225 | Serial | 2316 | ||
| Permanent link to this record | |||||
| Author | Goris, B.; Guzzinati, G.; Fernández-López, C.; Pérez-Juste, J.; Liz-Marzán, L.M.; Trügler, A.; Hohenester, U.; Verbeeck, J.; Bals, S.; Van Tendeloo, G. | ||||
| Title | Plasmon mapping in Au@Ag nanocube assemblies | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 118 | Issue | 28 | Pages | 15356-15362 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Surface plasmon modes in metallic nanostructures largely determine their optoelectronic properties. Such plasmon modes can be manipulated by changing the morphology of the nanoparticles or by bringing plasmonic nanoparticle building blocks close to each other within organized assemblies. We report the EELS mapping of such plasmon modes in pure Ag nanocubes, Au@Ag coreshell nanocubes, and arrays of Au@Ag nanocubes. We show that these arrays enable the creation of interesting plasmonic structures starting from elementary building blocks. Special attention will be dedicated to the plasmon modes in a triangular array formed by three nanocubes. Because of hybridization, a combination of such nanotriangles is shown to provide an antenna effect, resulting in strong electrical field enhancement at the narrow gap between the nanotriangles. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000339368700031 | Publication Date | 2014-06-27 | |
| 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 | 41 | Open Access | OpenAccess |
| Notes |
Fwo; 246791 Countatoms; 278510 Vortex; 335078 Colouratom; 262348 Esmi ECASJO;; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); | Approved | Most recent IF: 4.536; 2014 IF: 4.772 | ||
| Call Number | UA @ lucian @ c:irua:118099UA @ admin @ c:irua:118099 | Serial | 2644 | ||
| Permanent link to this record | |||||
| Author | Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. | ||||
| Title | Graphane- and fluorographene-based quantum dots | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 117 | Issue | 31 | Pages | 16242-16247 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000323082300046 | Publication Date | 2013-07-15 | |
| 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 | 14 | Open Access | |
| Notes |
FWO; GOW; Hercules | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | ||
| Call Number | UA @ lucian @ c:irua:109457 | Serial | 1367 | ||
| Permanent link to this record | |||||
| Author | Mai, H.H.; Kaydashev, V.E.; Tikhomirov, V.K.; Janssens, E.; Shestakov, M.V.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Moshchalkov, V.V.; Lievens, P. | ||||
| Title | Nonlinear optical properties of Ag nanoclusters and nanoparticles dispersed in a glass host | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 118 | Issue | 29 | Pages | 15995-16002 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The nonlinear absorption of Ag atomic clusters and nanoparticles dispersed in a transparent oxyfluoride glass host has been studied. The as-prepared glass, containing 0.15 atom % Ag, shows an absorption band in the UV/violet attributed to the presence of amorphous Ag atomic nanoclusters with an average size of 1.2 nm. Upon heat treatment the Ag nanoclusters coalesce into larger nanoparticles that show a surface plasmon absorption band in the visible. Open aperture z-scan experiments using 480 nm nanosecond laser pulses demonstrated nonsaturated and saturated nonlinear absorption with large nonlinear absorption indices for the Ag nanoclusters and nanoparticles, respectively. These properties are promising, e.g., for applications in optical limiting and objects contrast enhancement. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000339540700049 | Publication Date | 2014-07-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 43 | Open Access | |
| Notes |
FWO; Methusalem; funding from the European Research Council under the seventh Framework Program (FP7); ERC Grant 246791 COUNTATOMS and the EC project IFOX. | Approved | Most recent IF: 4.536; 2014 IF: 4.772 | ||
| Call Number | UA @ lucian @ c:irua:118626 | Serial | 2353 | ||
| Permanent link to this record | |||||
| Author | Salzmann, B.B.V.; Wit, J. de; Li, C.; Arenas-Esteban, D.; Bals, S.; Meijerink, A.; Vanmaekelbergh, D. | ||||
| Title | Two-Dimensional CdSe-PbSe Heterostructures and PbSe Nanoplatelets: Formation, Atomic Structure, and Optical Properties | Type | A1 Journal article | ||
| Year | 2022 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 126 | Issue | 3 | Pages | 1513-1522 |
| 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 | 000744909200001 | Publication Date | 2022-01-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | 12 | Open Access | OpenAccess |
| Notes |
H. Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. T. Prins is kindly acknowledged for useful discussions. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO Grant No. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced Grant 692691 “First Step”. J.W. and A.M. acknowledge financial support from the project CHEMIE.PGT.2019.004 of TKI/ Topsector Chemie, which is partly financed by the Dutch NWO. S.B, C.L., and D.A.E. acknowledge financial support from the European ERC Council, ERC Consolidator Grant realnano No. 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant No. 731019 (EUSMI). sygmaSB | Approved | Most recent IF: 3.7 | ||
| Call Number | EMAT @ emat @c:irua:185454 | Serial | 6953 | ||
| Permanent link to this record | |||||
| Author | Trenchev, G.; Kolev, S.; Wang, W.; Ramakers, M.; Bogaerts, A. | ||||
| Title | CO2Conversion in a Gliding Arc Plasmatron: Multidimensional Modeling for Improved Efficiency | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 44 | Pages | 24470-24479 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The gliding arc plasmatron (GAP) is a highly efficient atmospheric plasma source, which is very promising for CO2 conversion applications. To understand its operation principles and to improve its application, we present here comprehensive modeling results, obtained by means of computational fluid dynamics simulations and plasma modeling. Because of the complexity of the CO2 plasma, a full 3D plasma model would be computationally impractical. Therefore, we combine a 3D turbulent gas flow model with a 2D plasma and gas heating model in order to calculate the plasma parameters and CO2 conversion characteristics. In addition, a complete 3D gas flow and plasma model with simplified argon chemistry is used to evaluate the gliding arc evolution in space and time. The calculated values are compared with experimental data from literature as much as possible in order to validate the model. The insights obtained in this study are very helpful for improving the application of CO2 conversion, as they allow us to identify the limiting factors in the performance, based on which solutions can be provided on how to further improve the capabilities of CO2 conversion in the GAP. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000415140400014 | Publication Date | 2017-11-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | Open Access | OpenAccess | |
| Notes |
H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, 11U5316N G038316N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:147193 | Serial | 4765 | ||
| Permanent link to this record | |||||