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Author Parrilla, M.; Vanhooydonck, A.; Johns, M.; Watts, R.; De Wael, K. pdf  url
doi  openurl
  Title 3D-printed microneedle-based potentiometric sensor for pH monitoring in skin interstitial fluid Type A1 Journal article
  Year 2023 Publication Sensors and actuators : B : chemical Abbreviated Journal  
  Volume 378 Issue Pages 133159-10  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Internet Data Lab (IDLab); Product development; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Wearable electrochemical sensors are driven by the user-friendly capability of continuous monitoring of key biomarkers for diagnostic or therapeutic operations. Particularly, microneedle (MN)-based sensors can access the interstitial fluid (ISF) in the dermis layer of skin to carry out on-body transdermal detection of analytes. Interestingly, 3D-printing technology allows for rapid and versatile prototyping reaching micrometer resolution. Herein, for the first time, we explore 3D-printed hollow MN patches (1 mm height x 1 mm base with 0.3 mm hole) which are modified with conductive inks to develop a potentiometric sensor for pH monitoring. First, the piercing capability of 3D-printed MN patches is demonstrated by using the parafilm model and their insertion in porcine skin. Subsequently, the hollow MNs are filled with conductive inks to engineer a set of microelectrodes. Thereafter, the working and reference electrodes are properly modified with polyaniline and polyvinyl butyral, respectively, toward a highly stable potentiometric cell. A full in vitro characterization is performed within a broad range of pH (i.e. pH 4 to pH 9). Besides, the MN sensor is analytically assessed in phantom gel and pierced on porcine skin to evaluate the resilience of the MN sensor. Finally, the MN sensor is pierced on the forearm of a subject and tested for its on-body monitoring capability. Overall, 3D-printed MN-based potentiometric sensing brings a versatile and affordable technology to minimally-invasively monitor key physiological parameters in the body.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000904590500008 Publication Date 2022-12-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0925-4005 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:192381 Serial 8824  
Permanent link to this record
 

 
Author Kaliyappan, P.; Paulus, A.; D’Haen, J.; Samyn, P.; Uytdenhouwen, Y.; Hafezkhiabani, N.; Bogaerts, A.; Meynen, V.; Elen, K.; Hardy, A.; Van Bael, M.K. pdf  url
doi  openurl
  Title Probing the impact of material properties of core-shell SiO₂@TiO₂ spheres on the plasma-catalytic CO₂ dissociation using a packed bed DBD plasma reactor Type A1 Journal article
  Year 2021 Publication Journal Of Co2 Utilization Abbreviated Journal J Co2 Util  
  Volume 46 Issue Pages 101468  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma catalysis, a promising technology for conversion of CO2 into value-added chemicals near room temperature, is gaining increasing interest. A dielectric barrier discharge (DBD) plasma has attracted attention due to its simple design and operation at near ambient conditions, ease to implement catalysts in the plasma zone and upscaling ability to industrial applications. To improve its main drawbacks, being relatively low conversion and energy efficiency, a packing material is used in the plasma discharge zone of the reactor, sometimes decorated by a catalytic material. Nevertheless, the extent to which different properties of the packing material influence plasma performance is still largely unexplored and unknown. In this study, the particular effect of synthesis induced differences in the morphology of a TiO2 shell covering a SiO2 core packing material on the plasma conversion of CO2 is studied. TiO2 has been successfully deposited around 1.6–1.8 mm sized SiO2 spheres by means of spray coating, starting from aqueous citratoperoxotitanate(IV) precursors. Parameters such as concentration of the Ti(IV) precursor solutions and addition of a binder were found to affect the shells’ properties and surface morphology and to have a major impact on the CO2 conversion in a packed bed DBD plasma reactor. Core-shell SiO2@TiO2 obtained from 0.25 M citratoperoxotitante(IV) precursors with the addition of a LUDOX binder showed the highest CO2 conversion 37.7% (at a space time of 70 s corresponding to an energy efficiency of 2%) and the highest energy efficiency of 4.8% (at a space time of 2.5 s corresponding to a conversion of 3%).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000634280300004 Publication Date 2021-02-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2212-9820 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.292 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.292  
  Call Number UA @ admin @ c:irua:175958 Serial 6773  
Permanent link to this record
 

 
Author Uytdenhouwen, Y.; Hereijgers, J.; Breugelmans, T.; Cool, P.; Bogaerts, A. pdf  url
doi  openurl
  Title How gas flow design can influence the performance of a DBD plasma reactor for dry reforming of methane Type A1 Journal article
  Year 2021 Publication Chemical Engineering Journal Abbreviated Journal Chem Eng J  
  Volume 405 Issue Pages 126618  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract DBD plasma reactors are commonly used in a static ‘one inlet – one outlet’ design that goes against reactor design principles for multi-component reactions, such as dry reforming of methane (DRM). Therefore, in this paper we have developed a novel reactor design, and investigated how the shape and size of the reaction zone, as well as gradual gas addition, and the method of mixing CO2 and CH4 can influence the conversion and product com­ position of DRM. Even in the standard ‘one inlet – one outlet’ design, the direction of the gas flow (i.e. short or long path through the reactor, which defines the gas velocity at fixed residence time), as well as the dimensions of the reaction zone and the power delivery to the reactor, largely affect the performance. Using gradual gas addition and separate plasma activation zones for the individual gases give increased conversions within the same operational parameters, by optimising mixing ratios and kinetics. The choice of the main (pre-activated) gas and the direction of gas flow largely affect the conversion and energy cost, while the gas inlet position during separate addition only influences the product distribution.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000626511800005 Publication Date 2020-08-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited Open Access OpenAccess  
  Notes Interreg; Flanders; FWO; University of Antwerp; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund 13 for Scientific Research (FWO; grant number: G.0254.14N), and an IOFSBO (SynCO2Chem) project from the University of Antwerp. Approved Most recent IF: 6.216  
  Call Number PLASMANT @ plasmant @c:irua:170609 Serial 6410  
Permanent link to this record
 

 
Author Verbruggen, S.W.; Ribbens, S.; Tytgat, T.; Hauchecorne, B.; Smits, M.; Meynen, V.; Cool, P.; Martens, J.A.; Lenaerts, S. pdf  doi
openurl 
  Title The benefit of glass bead supports for efficient gas phase photocatalysis : case study of a commercial and a synthesised photocatalyst Type A1 Journal article
  Year 2011 Publication Chemical engineering journal Abbreviated Journal Chem Eng J  
  Volume 174 Issue 1 Pages 318-325  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract In the field of photocatalytic air purification, the immobilisation of catalyst particles on support surfaces without loss of photon efficiency is an important challenge. Therefore, an immobilisation method involving a one-step suspension coating of pre-synthesised photocatalysts on glass beads was applied. The various benefits are exemplified in the gas phase photodegradation of ethylene. Coating of glass beads is easy, fast, cheap and offers a more efficient alternative to bulk catalyst pellets. Furthermore, this coating procedure allows to use porous, pre-synthesised catalysts to their full potential, as the surface area and morphology of the initial powder is barely altered after coating, in strong contrast to pelletising. With this technique it became possible to study the gas phase photocatalytic activity of commercial titanium dioxide, trititanate nanotubes and mixed phase anatase/trititanate nanotubes in a packed bed reactor towards the degradation of ethylene without changing the catalyst properties. Coating of glass beads with the photocatalyst revealed the superior activity of the as-prepared nanotubes, compared to TiO2 Aerolyst® 7710 in gaseous phase.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000296950300041 Publication Date 2011-09-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited 39 Open Access  
  Notes ; The author wishes to acknowledge the Research Foundation of Flanders (FWO) for the financial support. Evonik is greatly thanked for supplying the TiO<INF>2</ INF> Aerolyst (R) 7710 pellets. ; Approved Most recent IF: 6.216; 2011 IF: 3.461  
  Call Number UA @ admin @ c:irua:93364 Serial 5929  
Permanent link to this record
 

 
Author Ciocarlan, R.-G.; Blommaerts, N.; Lenaerts, S.; Cool, P.; Verbruggen, S.W. pdf  url
doi  openurl
  Title Recent trends in plasmon‐assisted photocatalytic CO₂ reduction Type A1 Journal article
  Year 2023 Publication Chemsuschem Abbreviated Journal  
  Volume 16 Issue 5 Pages e202201647-25  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Direct photocatalytic reduction of CO2 has become an highly active field of research. It is thus of utmost importance to maintain an overview of the various materials used to sustain this process, find common trends, and, in this way, eventually improve the current conversions and selectivities. In particular, CO2 photoreduction using plasmonic photocatalysts under solar light has gained tremendous attention, and a wide variety of materials has been developed to reduce CO2 towards more practical gases or liquid fuels (CH4, CO, CH3OH/CH3CH2OH) in this manner. This Review therefore aims at providing insights in current developments of photocatalysts consisting of only plasmonic nanoparticles and semiconductor materials. By classifying recent studies based on product selectivity, this Review aims to unravel common trends that can provide effective information on ways to improve the photoreduction yield or possible means to shift the selectivity towards desired products, thus generating new ideas for the way forward.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000926901300001 Publication Date 2023-01-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 8.4; 2023 IF: 7.226  
  Call Number UA @ admin @ c:irua:193633 Serial 7335  
Permanent link to this record
 

 
Author Volders, J.; Elen, K.; Raes, A.; Ninakanti, R.; Kelchtermans, A.-S.; Sastre, F.; Hardy, A.; Cool, P.; Verbruggen, S.W.; Buskens, P.; Van Bael, M.K. url  doi
openurl 
  Title Sunlight-powered reverse water gas shift reaction catalysed by plasmonic Au/TiO₂ nanocatalysts : effects of Au particle size on the activity and selectivity Type A1 Journal article
  Year 2022 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel  
  Volume 12 Issue 23 Pages 4153-13  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract This study reports the low temperature and low pressure conversion (up to 160 °C, p = 3.5 bar) of CO2 and H2 to CO using plasmonic Au/TiO2 nanocatalysts and mildly concentrated artificial sunlight as the sole energy source (up to 13.9 kW·m-2 = 13.9 suns). To distinguish between photothermal and non-thermal contributors, we investigated the impact of the Au nanoparticle size and light intensity on the activity and selectivity of the catalyst. A comparative study between P25 TiO2-supported Au nanocatalysts of a size of 6 nm and 16 nm displayed a 15 times higher activity for the smaller particles, which can only partially be attributed to the higher Au surface area. Other factors that may play a role are e.g., the electronic contact between Au and TiO2 and the ratio between plasmonic absorption and scattering. Both catalysts displayed ≥84% selectivity for CO (side product is CH4). Furthermore, we demonstrated that the catalytic activity of Au/TiO2 increases exponentially with increasing light intensity, which indicated the presence of a photothermal contributor. In dark, however, both Au/TiO2 catalysts solely produced CH4 at the same catalyst bed temperature (160 °C). We propose that the difference in selectivity is caused by the promotion of CO desorption through charge transfer of plasmon generated charges (as a non-thermal contributor).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000896093900001 Publication Date 2022-11-24  
  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 5.3 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 5.3  
  Call Number UA @ admin @ c:irua:191843 Serial 7341  
Permanent link to this record
 

 
Author Gupta, A.; Baron, G.V.; Perreault, P.; Lenaerts, S.; Ciocarlan, R.-G.; Cool, P.; Mileo, P.G.M.; Rogge, S.; Van Speybroeck, V.; Watson, G.; Van Der Voort, P.; Houlleberghs, M.; Breynaert, E.; Martens, J.; Denayer, J.F.M. url  doi
openurl 
  Title Hydrogen clathrates : next generation hydrogen storage materials Type A1 Journal article
  Year 2021 Publication Energy Storage Materials Abbreviated Journal  
  Volume 41 Issue Pages 69-107  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Extensive research has been carried on the molecular adsorption in high surface area materials such as carbonaceous materials and MOFs as well as atomic bonded hydrogen in metals and alloys. Clathrates stand among the ones to be recently suggested for hydrogen storage. Although, the simulations predict lower capacity than the expected by the DOE norms, the additional benefits of clathrates such as low production and operational cost, fully reversible reaction, environmentally benign nature, low risk of flammability make them one of the most promising materials to be explored in the next decade. The inherent ability to tailor the properties of clathrates using techniques such as addition of promoter molecules, use of porous supports and formation of novel reverse micelles morphology provide immense scope customisation and growth. As rapidly evolving materials, clathrates promise to get as close as possible in the search of “holy grail” of hydrogen storage. This review aims to provide the audience with the background of the current developments in the solid-state hydrogen storage materials, with a special focus on the hydrogen clathrates. The in-depth analysis of the hydrogen clathrates will be provided beginning from their discovery, various additives utilised to enhance their thermodynamic and kinetic properties, challenges in the characterisation of hydrogen in clathrates, theoretical developments to justify the experimental findings and the upscaling opportunities presented by this system. The review will present state of the art in the field and also provide a global picture for the path forward.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000685118300009 Publication Date 2021-06-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2405-8297 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:178744 Serial 8045  
Permanent link to this record
 

 
Author Kummamuru, N.B.; Watson, G.; Ciocarlan, R.-G.; Verbruggen, S.W.; Cool, P.; Van Der Voort, P.; Perreault, P. pdf  url
doi  openurl
  Title Accelerated methane storage in clathrate hydrates using mesoporous (Organo-) silica materials Type A1 Journal article
  Year 2023 Publication Fuel Abbreviated Journal  
  Volume 354 Issue Pages 129403-129418  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Methane (CH4) clathrate hydrates have gained much attention in the ever-growing search for novel energy storage methods; however, they are currently limited due to their poor water-to-hydrate conversions and slow formation kinetics. To surmount these bottlenecks, significant research has been centered on the design of novel methods (porous media). In this vein, the present work explores two hydrophobic mesoporous solids, an alkyl-grafted mesoporous silica (SBA-15 C8) and a periodic mesoporous organosilica (Ring-PMO), in their ability to promote CH4 clathrates. Both materials have shown to facilitate CH4 clathrate formation at mild operating conditions (6 MPa and 269–276 K). The study revealed that the maximal CH4 storage capacities are strongly linked to the critical/optimal quantity of water in the system which was determined to be at 130% and 200% of the pore volume for SBA-15 C8 and Ring-PMO, respectively. Up to 90% and 95% of the maximum water-to-hydrate conversions were achieved in 90 min at the lowest experimental temperature and critical water content for SBA-15 C8 and Ring-PMO, respectively. At these conditions, SBA-15 C8 and Ring-PMO showed a maximum gas uptake of 98.2 and 101.2 mmol CH4/mol H2O, respectively. Both the materials exhibited no chemical or morphological changes post-clathrate formations (characterized using FT-IR, N2 sorption, XRD, and TEM), inferring their viability as clathrate promoters for multiple cycles. An integrated multistep model was considered adequate for representing the hydrate crystallization kinetics and fits well with the experimental kinetic data with a low average absolute deviation in water-to-hydrate conversions among the three distinct kinetic models analyzed. Overall, the results from this study demonstrate hydrophobic porous materials as effective promoters of CH4 clathrates, which could make clathrate-based CH4 storage and transport technology industrially viable.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001059413200001 Publication Date 2023-08-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0016-2361 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.4 Times cited Open Access Not_Open_Access: Available from 07.02.2024  
  Notes Approved Most recent IF: 7.4; 2023 IF: 4.601  
  Call Number UA @ admin @ c:irua:197987 Serial 8829  
Permanent link to this record
 

 
Author Zhang, K.; Wang, J.; Ninakanti, R.; Verbruggen, S.W. pdf  url
doi  openurl
  Title Solvothermal synthesis of mesoporous TiO2 with tunable surface area, crystal size and surface hydroxylation for efficient photocatalytic acetaldehyde degradation Type A1 Journal article
  Year 2023 Publication Chemical engineering journal Abbreviated Journal  
  Volume 474 Issue Pages 145188-14  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Photocatalytic acetaldehyde degradation exhibits satisfactory performance only at relatively low acetaldehyde flow rates, predominately below 10 × 10-3 mL/min, leaving ample room for improvement. Therefore, it is necessary to prepare more efficient photocatalysts for acetaldehyde degradation. Moreover, the impact of the interaction strength between the titania surface and surface water on the photocatalytic acetaldehyde efficiency is poorly understood. To address these issues, in this work a series of (0 0 1)-faceted anatase titania samples with various surface properties and structures were synthesized via a solvothermal method and tested at high acetaldehyde flow rates under UV light irradiation. With increasing solvothermal time, the pore volume, surface area, and the abundance of surface OH groups all increased, while the crystallite size decreased. These were all identified to be beneficial to promote the degradation performance. When the solvothermal temperature was 180 ℃ and the reaction time was 5 h, the prepared sample displayed the most efficient performance at 19.25× 10-3 mL/min of acetaldehyde (conversion of (74 ± 1)% versus (29 ± 1)% for P25), and achieved a 100 % conversion at 16 × 10-3 mL/min. A weaker interaction strength between surface water and the titania surface was found to improve the acetaldehyde adsorption capacity, thereby promoting the acetaldehyde degradation efficiency. The stability of the best performing sample was tested over 48 h, demonstrating a highly stable performance with no signs of deactivation. Even at a relative humidity of 30 %, the acetaldehyde conversion retains 82% of its efficiency in a dry atmosphere, highlighting its potential in practical applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2023-08-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record  
  Impact Factor 15.1 Times cited Open Access Not_Open_Access: Available from 06.02.2024  
  Notes Approved Most recent IF: 15.1; 2023 IF: 6.216  
  Call Number UA @ admin @ c:irua:198652 Serial 8933  
Permanent link to this record
 

 
Author Bia, P.; Caratelli, D.; Mescia, L.; Gielis, J. pdf  url
doi  openurl
  Title Analysis and synthesis of supershaped dielectric lens antennas Type A1 Journal article
  Year 2015 Publication IET microwaves, antennas and propagation Abbreviated Journal  
  Volume 9 Issue 14 Pages 1497-1504  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Mass communications; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract A novel class of supershaped dielectric lens antennas, whose geometry is described by the three-dimensional (3D) Gielis formula, is introduced and analysed. To this end, a hybrid modelling approach based on geometrical and physical optics is adopted in order to efficiently analyse the multiple wave reflections occurring within the lens and to evaluate the relevant impact on the radiation properties of the antenna under analysis. The developed modelling procedure has been validated by comparison with numerical results already reported in the literature and, afterwards, applied to the electromagnetic characterisation of Gielis dielectric lens antennas with shaped radiation pattern. Furthermore, a dedicated optimisation algorithm based on quantum particle swarm optimisation has been developed for the synthesis of 3D supershaped lens antennas with single feed, as well as with beamforming capabilities.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000364491200002 Publication Date 2015-08-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1751-8725 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:128659 Serial 7441  
Permanent link to this record
 

 
Author Khalilov, U.; Uljayev, U.; Mehmonov, K.; Nematollahi, P.; Yusupov, M.; Neyts, E.C.; Neyts, E.C. pdf  doi
openurl 
  Title Can endohedral transition metals enhance hydrogen storage in carbon nanotubes? Type A1 Journal article
  Year 2024 Publication International journal of hydrogen energy Abbreviated Journal  
  Volume 55 Issue Pages 640-610  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Modelling and Simulation in Chemistry (MOSAIC); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The safe and efficient use of hydrogen energy, which is in high demand worldwide today, requires efficient hydrogen storage. Despite significant advances in hydrogen storage using carbon-based nanomaterials, including carbon nanotubes (CNTs), efforts to substantially increase the storage capacity remain less effective. In this work, we demonstrate the effect of endohedral transition metal atoms on the hydrogen storage capacity of CNTs using reactive molecular dynamics simulations. We find that an increase in the volume fraction of endohedral nickel atoms leads to an increase in the concentration of physisorbed hydrogen molecules around single-walled CNTs (SWNTs) by approximately 1.6 times compared to pure SWNTs. The obtained results provide insight into the underlying mechanisms of how endohedral transition metal atoms enhance the hydrogen storage ability of SWNTs under nearly ambient conditions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001142427400001 Publication Date 2023-11-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0360-3199 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access Not_Open_Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:202315 Serial 9006  
Permanent link to this record
 

 
Author Hauchecorne, B.; Tytgat, T.; Verbruggen, S.W.; Hauchecorne, D.; Terrens, D.; Smits, M.; Vinken, K.; Lenaerts, S. pdf  doi
openurl 
  Title Photocatalytic degradation of ethylene : an FTIR in situ study under atmospheric conditions Type A1 Journal article
  Year 2011 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ  
  Volume 105 Issue 1/2 Pages 111-116  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Molecular Spectroscopy (MolSpec); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract In this paper, the reaction mechanism of the photocatalytic oxidation of ethylene is elucidated by means of an in-house developed FTIR in situ reactor. This reactor allowed us to look at the catalytic surface at the moment the reactions actually occur. This new approach gave some exciting new insights in how ethylene is photocatalytically oxidised. It was found that there is a change in dipole moment of the ethylene molecule when it is brought in the neighbourhood of the catalyst. From this finding, a hypothesis was formulated on how the CC-bond from ethylene will break. It was found that the aforementioned interaction between the catalyst and the molecule, allows the excited electrons from the UV irradiated catalyst to occupy the lowest unoccupied molecular orbital (LUMO) of the ethylene molecule through a process known as backdonation. Following this hypothesis, it was found that the degradation occurs through the formation of two intermediates: formaldehyde and formic acid, for which formaldehyde is bound in two different ways (coordinatively and as bidentate). Finally CO2 and H2O are found as end products, resulting in the complete mineralisation of the pollutant.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000291907400013 Publication Date 2011-04-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0926-3373 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.446 Times cited 29 Open Access  
  Notes ; The authors wish to thank the University of Antwerp for the funding of this research; Evonik, who delivered the photocatalyst and the 3rd grade bachelor students of the bio-science engineering department, who accompanied us in this work: Britt Berghmans, Margot Goossens, Ozlem Kocak and Laurent Van Linden. ; Approved Most recent IF: 9.446; 2011 IF: 5.625  
  Call Number UA @ admin @ c:irua:89256 Serial 5978  
Permanent link to this record
 

 
Author Cambré, S.; Campo, J.; Beirnaert, C.; Verlackt, C.; Cool, P.; Wenseleers, W. pdf  doi
openurl 
  Title Asymmetric dyes align inside carbon nanotubes to yield a large nonlinear optical response Type A1 Journal article
  Year 2015 Publication Nature nanotechnology Abbreviated Journal Nat Nanotechnol  
  Volume 10 Issue 10 Pages 248-252  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Nanostructured and organic optical and electronic materials (NANOrOPT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Asymmetric dye molecules have unusual optical and electronic properties1, 2, 3. For instance, they show a strong second-order nonlinear optical (NLO) response that has attracted great interest for potential applications in electro-optic modulators for optical telecommunications and in wavelength conversion of lasers2, 3. However, the strong Coulombic interaction between the large dipole moments of these molecules favours a pairwise antiparallel alignment that cancels out the NLO response when incorporated into bulk materials. Here, we show that by including an elongated dipolar dye (p,p′-dimethylaminonitrostilbene, DANS, a prototypical asymmetric dye with a strong NLO response4) inside single-walled carbon nanotubes (SWCNTs)5, 6, an ideal head-to-tail alignment in which all electric dipoles point in the same sense is naturally created. We have applied this concept to synthesize solution-processible DANS-filled SWCNTs that show an extremely large total dipole moment and static hyperpolarizability (β0 = 9,800 × 10−30 e.s.u.), resulting from the coherent alignment of arrays of ∼70 DANS molecules.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000350799700016 Publication Date 2015-02-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1748-3387;1748-3395; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 38.986 Times cited 46 Open Access  
  Notes Approved Most recent IF: 38.986; 2015 IF: 34.048  
  Call Number c:irua:125405 Serial 158  
Permanent link to this record
 

 
Author Blondiaux, E.; Bomon, J.; Smolen, M.; Kaval, N.; Lemière, F.; Sergeyev, S.; Diels, L.; Sels, B.; Maes, B.U.W. url  doi
openurl 
  Title Bio-based aromatic amines from lignin-derived monomers Type A1 Journal article
  Year 2019 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal  
  Volume 7 Issue 7 Pages 6906-6916  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Organic synthesis (ORSY); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract A new approach to synthesize valuable 3,4-dialkoxyanilines and alkyl propionates from lignin-derived 4-propylguaiacol and -catechol with overall isolated yields up to 65% has been described. The strategy is based on the introduction of nitrogen via a Beckmann rearrangement. Amino introduction therefore coincides with a C-defunctionalization reaction; overall a replacement of the propyl chain by an amino group is obtained. The process only requires cheap bulk chemicals as reagents/reactants and does not involve column chromatography to purify the reaction products. Furthermore, all carbon atoms from the biorenewable lignin-derived monomers are transformed into valuable compounds. Greenness was assessed by performing a Green Metrics analysis on two dialkoxyanilines. A comparison was made with literature routes for these compounds starting from a petrochemical substrate.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000463462100050 Publication Date 2019-02-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2168-0485 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:159378 Serial 7556  
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Author Pinera, I.; Cruz, C.M.; Abreu, Y.; Leyva, A.; van Espen, P.; Diaz, A.; Cabal, A.E.; Van Remortel, N. pdf  doi
openurl 
  Title Gamma induced atom displacements in LYSO and LuYAP crystals as used in medical imaging applications Type A1 Journal article
  Year 2015 Publication Interactions With Materials And Atoms Abbreviated Journal  
  Volume 356 Issue Pages 46-52  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Particle Physics Group; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract The radiation damage, in terms of atom displacements, induced by gamma irradiation in LYSO and LuYAP crystals is presented. Sc-44, Na-22 and V-48 are used as gamma sources for this study. The energy of gammas from the electron positron annihilation processes (511 keV) is also included in the study. The atom displacements distributions inside each material are calculated following the Monte Carlo assisted Classical Method introduced by the authors. This procedure also allows to study the atom displacements in-depth distributions inside each crystal. The atom displacements damage in LYSO crystals is found to be higher than in LuYAP crystals, mainly provoked by the displacements of silicon and oxygen atoms. But the difference between atom displacements produced in LYSO and LuYAP decreases when more energetic sources are used. On the other hand, the correlation between the atom displacements and energy deposition in-depth distributions is excellent. The atom displacements to energy deposition ratio is found to increases with more energetic photon sources. LYSO crystals are then more liable to the atom displacements damage than LuYAP crystals. (C) 2015 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000356990400008 Publication Date 2015-05-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0168-583x 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:127012 Serial 7987  
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Author Pinera, I.; Cruz, C.M.; Leyva, A.; Abreu, Y.; Cabal, A.E.; van Espen, P.; Van Remortel, N. doi  openurl
  Title Improved calculation of displacements per atom cross section in solids by gamma and electron irradiation Type A1 Journal article
  Year 2014 Publication Interactions With Materials And Atoms Abbreviated Journal  
  Volume 339 Issue Pages 1-7  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Particle Physics Group; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Several authors had estimated the displacements per atom cross sections under different approximations and models, including most of the main gamma- and electron-material interaction processes. These previous works used numerical approximation formulas which are applicable for limited energy ranges. We proposed the Monte Carlo assisted Classical Method (MCCM), which relates the established theories about atom displacements to the electron and positron secondary fluence distributions calculated from the Monte Carlo simulation. In this study the MCCM procedure is adapted in order to estimate the displacements per atom cross sections for gamma and electron irradiation. The results obtained through this procedure are compared with previous theoretical calculations. An improvement in about 10-90% for the gamma irradiation induced dpa cross section is observed in our results on regard to the previous evaluations for the studied incident energies. On the other hand, the dpa cross section values produced by irradiation with electrons are improved by our calculations in about 5-50% when compared with the theoretical approximations. When thin samples are irradiated with electrons, more precise results are obtained through the MCCM (in about 20-70%) with respect to the previous studies. (C) 2014 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000343785500001 Publication Date 2014-09-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0168-583x 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:121161 Serial 8069  
Permanent link to this record
 

 
Author Huygh, S.; Neyts, E.C. pdf  url
doi  openurl
  Title Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies 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 4908-4921  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000350840700052 Publication Date 2015-02-18  
  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 13 Open Access  
  Notes Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:124909 Serial 63  
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Author Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A. doi  openurl
  Title Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study 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 38 Pages 19442-19453  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000330162500022 Publication Date 2013-08-28  
  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 6 Open Access  
  Notes Approved Most recent IF: 4.536; 2013 IF: 4.835  
  Call Number UA @ lucian @ c:irua:114855 Serial 170  
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Author Quan Manh, P.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A. doi  openurl
  Title Atomic layer deposition of Ruthenium on Ruthenium surfaces : a theoretical study 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 6592-6603  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Atomic, layer deposition,(ALD of ruthenium using two ruthenium precursors, i.e., Ru(C5H5)(2) (RuCp2) and Ru(C5H5)(C4H4N) (RuCpPy), is studied using density functional theory. By investigating the reaction mechanisms On bare ruthenium surfaces, i.e., (001), (101), and (100), and H-terminated surfaces, an atomistic insight in the Ru ALD is provided. The calculated results show that on the Ru surfaces both RuCp2 and RuCpPy an undergo dehydrogenation and ligand dissociation reactions. RuCpPy is more reactive than RuCp2. By forming a, strong, bond between N of Py and Ru of the surface, RuCpPy can easily chemisorb on the surfaces. The reactions of RuCp2,On the Surfaces are less favorable the adsorption is not strong enough This could be a,factor contributing to the higher growth-per-cycle of Ru using RuCpPy, as observed experimentally. By Studying, the adsorption on H-terminated Ru surfaces, We showed that H Can prevent the adsorption of the precursors, thus inhibiting the growth of Ru. Our calculations indicate that the H content on the surface can have an impact on the growth-per-cycle. Finally, our simulations also demonstrate large impacts of the surface structure on the reaction mechanisms. Of the three surfaces, the (100) surface, which is the less stable and has a zigzag surface structure, is also the most reactive one.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000351970800015 Publication Date 2015-03-04  
  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 10 Open Access  
  Notes Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:125544 Serial 171  
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Author Xu, X.; Vereecke, G.; Chen, C.; Pourtois, G.; Armini, S.; Verellen, N.; Tsai, W.K.; Kim, D.W.; Lee, E.; Lin, C.Y.; Van Dorpe, P.; Struyf, H.; Holsteyns, F.; Moshchalkov, V.; Indekeu, J.; De Gendt, S.; doi  openurl
  Title Capturing wetting states in nanopatterned silicon Type A1 Journal article
  Year 2014 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 8 Issue 1 Pages 885-893  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Spectacular progress in developing advanced Si circuits with reduced size, along the track of Moore's law, has been relying on necessary developments in wet cleaning of nanopatterned Si wafers to provide contaminant free surfaces. The most efficient cleaning is achieved when complete wetting can be realized. In this work, ordered arrays of silicon nanopillars on a hitherto unexplored small scale have been used to study the wetting behavior on nanomodulated surfaces in a substantial range of surface treatments and geometrical parameters. With the use of optical reflectance measurements, the nanoscale water imbibition depths have been measured and the transition to the superhydrophobic Cassie-Baxter state has been accurately determined. For pillars of high aspect ratio (about 15), the transition occurs even when the surface is grafted with a hydrophilic functional group. We have found a striking consistent deviation between the contact angle measurements and the straightforward application of the classical wetting models. Molecular dynamics simulations show that these deviations can be attributed to the long overlooked atomic-scale surface perturbations that are introduced during the nanofabrication process. When the transition condition is approached, transient states of partial imbibition that characterize intermediate states between the Wenzel and Cassie-Baxter states are revealed in our experiments.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000330542900092 Publication Date 2013-12-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851;1936-086X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 39 Open Access  
  Notes Approved Most recent IF: 13.942; 2014 IF: 12.881  
  Call Number UA @ lucian @ c:irua:114871 Serial 276  
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Author Neyts, E.C.; Shibuta, Y.; van Duin, A.C.T.; Bogaerts, A. doi  openurl
  Title Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations Type A1 Journal article
  Year 2010 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 4 Issue 11 Pages 6665-6672  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000284438000043 Publication Date 2010-10-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851;1936-086X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 129 Open Access  
  Notes Approved Most recent IF: 13.942; 2010 IF: 9.865  
  Call Number UA @ lucian @ c:irua:84759 Serial 294  
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Author Hoon Park, J.; Kumar, N.; Hoon Park, D.; Yusupov, M.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.; Ho Kang, M.; Sup Uhm, H.; Ha Choi, E.; Attri, P.; url  doi
openurl 
  Title A comparative study for the inactivation of multidrug resistance bacteria using dielectric barrier discharge and nano-second pulsed plasma Type A1 Journal article
  Year 2015 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 5 Issue 5 Pages 13849  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Bacteria can be inactivated through various physical and chemical means, and these have always been the focus of extensive research. To further improve the methodology for these ends, two types of plasma systems were investigated: nano-second pulsed plasma (NPP) as liquid discharge plasma and an Argon gas-feeding dielectric barrier discharge (Ar-DBD) as a form of surface plasma. To understand the sterilizing action of these two different plasma sources, we performed experiments with Staphylococcus aureus (S. aureus) bacteria (wild type) and multidrug resistant bacteria (Penicillum-resistant, Methicillin-resistant and Gentamicin-resistant). We observed that both plasma sources can inactivate both the wild type and multidrug-resistant bacteria to a good extent. Moreover, we observed a change in the surface morphology, gene expression and β-lactamase activity. Furthermore, we used X-ray photoelectron spectroscopy to investigate the variation in functional groups (C-H/C-C, C-OH and C=O) of the peptidoglycan (PG) resulting from exposure to plasma species. To obtain atomic scale insight in the plasma-cell interactions and support our experimental observations, we have performed molecular dynamics simulations to study the effects of plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, on the dissociation/formation of above mentioned functional groups in PG.  
  Address  
  Corporate Author Thesis  
  Publisher Nature Publishing Group Place of Publication London Editor  
  Language Wos 000360909000001 Publication Date 2015-09-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited 32 Open Access  
  Notes Approved Most recent IF: 4.259; 2015 IF: 5.578  
  Call Number c:irua:127410 Serial 419  
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Author Pentcheva, E.N.; Van 't dack, L.; Veldeman, E.; Gijbels, R. openurl 
  Title Correlations géothermométriques des éléments-traces des hydrothermes de terrains granitiques (Bulgarie Méridionale) Type A1 Journal article
  Year 1992 Publication Doklady na Balgarskata Akademija na Naukite Abbreviated Journal  
  Volume 44 Issue 12 Pages 85-88  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Sofija Editor  
  Language Wos A1991KD52300022 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0861-1459 ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 #  
  Call Number UA @ lucian @ c:irua:4198 Serial 529  
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Author Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. doi  openurl
  Title First-principles study of strained 2D MoS2 Type A1 Journal article
  Year 2014 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E  
  Volume 56 Issue Pages 416-421  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS2) subjected to strain have been investigated using first-principles calculations based on density functional theory. We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies. Both for tensile and compressive biaxial strains, the shrinking of the energy band-gap of MoS2 with increasing level of applied strain is observed and a transition limit of the system from semiconducting to metallic is predicted to occur for strains in the range of 8-10%. We also found a progressive downshift (upshift) of both the E-2g(1) and A(1g) Raman active modes with increasing level of applied tensile (compressive) strain. Interestingly, significant changes in the curvature of the conduction and valence band near their extrema upon the application of strain are also predicted, with correlated variations of the electron and hole effective masses. These changes present interesting possibilities for engineering the electronic properties of 2D structures of MoS2. (C) 2012 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher North-Holland Place of Publication Amsterdam Editor  
  Language Wos 000330815800070 Publication Date 2012-08-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1386-9477; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.221 Times cited 72 Open Access  
  Notes Approved Most recent IF: 2.221; 2014 IF: 2.000  
  Call Number UA @ lucian @ c:irua:115761 Serial 1220  
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Author Tinck, S.; Neyts, E.C.; Bogaerts, A. url  doi
openurl 
  Title Fluorinesilicon surface reactions during cryogenic and near room temperature etching 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 51 Pages 30315-30324  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cyrogenic etching of silicon is envisaged to enable better control over plasma processing in the microelectronics industry, albeit little is known about the fundamental differences compared to the room temperature process. We here present molecular dynamics simulations carried out to obtain sticking probabilities, thermal desorption rates, surface diffusion speeds, and sputter yields of F, F2, Si, SiF, SiF2, SiF3, SiF4, and the corresponding ions on Si(100) and on SiF13 surfaces, both at cryogenic and near room temperature. The different surface behavior during conventional etching and cryoetching is discussed. F2 is found to be relatively reactive compared to other species like SiF03. Thermal desorption occurs at a significantly lower rate under cryogenic conditions, which results in an accumulation of physisorbed species. Moreover, ion incorporation is often observed for ions with energies of 30400 eV, which results in a relatively low net sputter yield. The obtained results suggest that the actual etching of Si, under both cryogenic and near room temperature conditions, is based on the complete conversion of the Si surface to physisorbed SiF4, followed by subsequent sputtering of these molecules, instead of direct sputtering of the SiF03 surface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000347360200101 Publication Date 2014-11-25  
  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 11 Open Access  
  Notes Approved Most recent IF: 4.536; 2014 IF: 4.772  
  Call Number UA @ lucian @ c:irua:122957 Serial 1239  
Permanent link to this record
 

 
Author Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. pdf  doi
openurl 
  Title Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions Type A1 Journal article
  Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 5 Issue 16 Pages 7250-7255  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined depositionsegregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000322315600019 Publication Date 2013-04-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 25 Open Access  
  Notes Approved Most recent IF: 7.367; 2013 IF: 6.739  
  Call Number UA @ lucian @ c:irua:109249 Serial 1264  
Permanent link to this record
 

 
Author Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. doi  openurl
  Title Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth temperature 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 15 Pages 8649-8656  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry and, more specifically, for the fabrication of metal oxide semiconductor devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000302924900035 Publication Date 2012-03-26  
  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 32 Open Access  
  Notes Approved Most recent IF: 4.536; 2012 IF: 4.814  
  Call Number UA @ lucian @ c:irua:98259 Serial 1542  
Permanent link to this record
 

 
Author Snoeckx, R.; Setareh, M.; Aerts, R.; Simon, P.; Maghari, A.; Bogaerts, A. pdf  doi
openurl 
  Title Influence of N2 concentration in a CH4/N2 dielectric barrier discharge used for CH4 conversion into H2 Type A1 Journal article
  Year 2013 Publication International journal of hydrogen energy Abbreviated Journal Int J Hydrogen Energ  
  Volume 38 Issue 36 Pages 16098-16120  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We present a combined study of experimental and computational work for a dielectric barrier discharge (DBD) used for CH4 conversion into H2. More specifically, we investigated the influence of N2 as an impurity (150,000 ppm) and as additive gas (199%) on the CH4 conversion and H2 yield. For this purpose, a zero-dimensional chemical kinetics model is applied to study the plasma chemistry. The calculated conversions and yields for various gas mixing ratios are compared to the obtained experimental values, and good agreement is achieved. The study reveals the significance of the View the MathML source and View the MathML source metastable states for the CH4 conversion into H2, based on a kinetic analysis of the reaction chemistry.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Oxford Editor  
  Language Wos 000327904500027 Publication Date 2013-10-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0360-3199; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.582 Times cited 40 Open Access  
  Notes Approved Most recent IF: 3.582; 2013 IF: 2.930  
  Call Number UA @ lucian @ c:irua:111372 Serial 1642  
Permanent link to this record
 

 
Author Aerts, R.; Martens, T.; Bogaerts, A. doi  openurl
  Title Influence of vibrational states on CO2 splitting by dielectric barrier discharges 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 44 Pages 23257-23273  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000310769300012 Publication Date 2012-10-19  
  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 112 Open Access  
  Notes Approved Most recent IF: 4.536; 2012 IF: 4.814  
  Call Number UA @ lucian @ c:irua:101764 Serial 1659  
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Author Kato, T.; Neyts, E.C.; Abiko, Y.; Akama, T.; Hatakeyama, R.; Kaneko, T. pdf  url
doi  openurl
  Title Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping 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 11903-11908  
  Keywords (up) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A method has been developed for damage-free cesium (Cs) encapsulation within single-walled carbon nanotubes (SWNTs) with fine position selectivity. Precise energy tuning of Cs-ion irradiation revealed that there is a clear energy window (2060 eV) for the efficient encapsulation of Cs through the hexagonal network of SWNT sidewalls without causing significant damage. This minimum energy threshold of Cs-ion encapsulation (∼20 eV) matches well with the value obtained by ab initio simulation (∼22 eV). Furthermore, position-selective Cs encapsulation was carried out, resulting in the successful formation of pn-junction SWNT thin films with excellent environmental stability.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000355495600072 Publication Date 2015-05-06  
  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 Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:125928 Serial 1760  
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