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Author Roegiers, J.; Denys, S.
  Title Development of a novel type activated carbon fiber filter for indoor air purification Type A1 Journal article
  Year 2021 Publication Chemical Engineering Journal Abbreviated Journal Chem Eng J
  Volume 417 Issue Pages 128109
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract A novel type of activated carbon fiber filter was developed for indoor air purification. The filter is equipped with electrodes for thermo-electrical regeneration at the point of saturation. The electrodes are arranged in such a way that the filter forms a pleated structure with an electrode in the tip of each pleat. This allows for a uniform temperature distribution on the filter surface during the regeneration process and the pleated structure reduces the overall pressure drop across the filter. The latter was validated by Computational Fluid Dynamics, using Darcy-Forchheimer parameters derived in previous work. The CFD model was further used to perform a virtual sensitivity study in search for the optimal ACF filter design by varying the pleat length, pleat height and filter thickness. Finally, adsorption and desorption properties were investigated with acetaldehyde and toluene as model compounds. Freundlich and Langmuir adsorption parameters, derived in previous work were successfully validated with a Multiphysics model.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000653229500132 Publication Date 2020-12-15
  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 Open Access OpenAccess
  Notes Approved Most recent IF: 6.216
  Call Number UA @ admin @ c:irua:174105 Serial 7800
Permanent link to this record
 

 
Author Sui, Y.; Vlaeminck, S.E.
  Title Effects of salinity, pH and growth phase on the protein productivity by Dunaliella salina Type A1 Journal article
  Year 2019 Publication Journal of chemical technology and biotechnology Abbreviated Journal
  Volume 94 Issue 4 Pages 1032-1040
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract BACKGROUND Microalgae have long been adopted for use as human food, animal feed and high‐value products. For carotenogenesis, Dunaliella salina is one of the most studied microalgae, yet its protein synthesis has been limitedly reported. In this study, D. salina was cultivated at different NaCl and pH levels to optimize its protein productivity. RESULTS The biomass protein content followed an increasedecrease pattern throughout the growth phases, with a maximum in the exponential phase (6080% over ash‐free dry weight). Adversely, the biomass pigment contents were at relatively stable levels (around 0.5% carotenoids, 1.3% chlorophyll a and 0.5% chlorophyll b over ash‐free dry weight). Among the tested conditions (13 mol L−1 salinity, pH 7.59.5), the highest protein productivity (43.5 mg L−1 day−1) was achieved at 2 mol L−1 salinity and pH 7.5 during the exponential phase, which surpassed others by 1697%. Additionally, table salts were tested to be equivalent and cost‐efficient salt sources for the growth medium. CONCLUSION This study highlighted the suitability of D. salina as a protein source, providing guidelines for 70% cheaper medium formulation in the lab and for maximum protein productivity at larger scale.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000461237300004 Publication Date 2018-10-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0268-2575; 1097-4660 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:157955 Serial 7849
Permanent link to this record
 

 
Author Yang, Z.; Zhu, W.; Yu, D.; Bo, Y.; Li, J.
  Title Enhanced carbon and nitrogen removal performance of simultaneous anammox and denitrification (SAD) with mannitol addition treating saline wastewater Type A1 Journal article
  Year 2019 Publication Journal of chemical technology and biotechnology Abbreviated Journal
  Volume 94 Issue 2 Pages 377-388
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract BACKGROUND Simultaneous anammox and denitrification (SAD) can remove carbon and nitrogen. However, its performance is suppressed under saline surroundings. In this work, mannitol was used to enhance a SAD process treating saline wastewater. RESULTS The optimum carbon and nitrogen removal was achieved at 0.2 mmol L-1 mannitol, during which ammonium removal efficiency (ARE), nitrite removal efficiency (NRE) and chemical oxygen demand (COD) removal efficiency were 96.95%, 93.70% and 90.05%, respectively. The maximum ammonium removal rate (ARR), nitrite removal rate (NRR) and the specific anammox activity (SAA) were increased by 25.49%, 55.84% and 33.83% with optimum addition (0.2 mmol L-1 mannitol) respectively. The diameter of sludge was enlarged with the addition of mannitol (<= 0.2 mmol L-1). The Tseng-Wayman model was more suitable to simulate the whole SAD process. The modified logistic model, the modified Boltzman model and the modified Gompertz model were all appropriate to describe nitrogen removal in a typical cycle with the addition of mannitol. CONCLUSION Mannitol was effective in enhancing a SAD process treating saline wastewater, and maximum nitrogen removal was achieved at mannitol = 0.2 mmol L-1. The Tseng-Wayman model satisfactorily predicted the whole SAD process treating saline wastewater with mannitol addition. (c) 2018 Society of Chemical Industry
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000455262100004 Publication Date 2018-07-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0268-2575; 1097-4660 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:156712 Serial 7911
Permanent link to this record
 

 
Author Perreault, P.; Robert, E.; Patience, G.S.
  Title Experimental methods in chemical engineering : mass spectrometry – MS Type A1 Journal article
  Year 2019 Publication The Canadian journal of chemical engineering Abbreviated Journal
  Volume 97 Issue 5 Pages 1036-1042
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract Mass spectrometry identifies the atomic mass of molecules and fragments in the gas phase. The spectrometer ionizes the molecules that then pass through an electric or magnetic field towards a detector. The field modifies the molecule's trajectory and we infer mass from its direction and velocity in a static field or from the stability of its path in a dynamic field. The electric current is amplified and a mass spectrum is generated from the location or timing of the signal from the detector, translated into a plot of the intensity as a function of the mass‐over‐charge ratio. It is field deployable, measures concentrations in real time with a temporal resolution better than 100 ms, and detection limits of fg. However, the signal drifts with time so we have to calibrate it as frequently as every hour. Calibrating requires multiple mixtures with varying concentrations to map the non‐linear response. The Web of Science Core Collection indexed over 60 000 articles that refer to MS (2016 and 2017) with applications ranging from permanent gas analysis, to identifying protein, forensic science, and natural products. The bibliometric software VOSViewer(2010) identified four clusters of research related to MS: (1) proteomics, proteins, plasma, and metabolomics; (2) solid phase extraction together with gas chromatography; (3) tandem mass spectrometry and liquid chromatography; and (4) waste water and toxicity. We expect that the technique will continue to evolve with increased sensitivity, lower drift, and greater specificity. Miniaturization efforts should also continue in order to develop faster field deployable instruments.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000468025000001 Publication Date 2019-01-29
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0008-4034; 1939-019x 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:162123 Serial 7947
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Author Gonzalez-Quiroga, A.; Shtern, V.; Perreault, P.; Vandewalle, L.; Marin, G.B.; Van Geem, K.M.
  Title Intensifying mass and heat transfer using a high-g stator-rotor vortex chamber Type A1 Journal article
  Year 2021 Publication Chemical Engineering And Processing Abbreviated Journal Chem Eng Process
  Volume 169 Issue Pages 108638-11
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract Vortex reactors take advantage of the synergy between enhanced heat and mass transfer rates and multifunctional phenomena at different temporal and spatial scales. Proof-of-concept experiments with our novel and innovative STAtor-Rotor VOrtex Chamber (STARVOC) confirm its advantageous features for the sustainable production of chemicals and fuels. STARVOC is a high-g contactor that uses carrier flow (gas or liquid) tangential injection to drive a rotor attached to low-friction bearings. The vortex chamber inside the rotor contains a secondary phase or phases, such as a solids bed, a liquid layer, or a suspension. Carrier fluid passes through the perforated rotor wall and contacts a densely and uniformly distributed secondary phase with enhanced slip velocities. Experiments focused on pressure profiles, rotor angular velocity, and solids azimuthal velocity. With air as the carrier fluid and different solid particle beds as the secondary phase, STARVOC reached bed azimuthal velocities up to four-fold compared to those reached in Gas-Solid Vortex Units with fully static geometry. These results show its potential to improve interfacial heat and mass transfer rates and take advantage of flow energy and angular momentum. Due to its process intensification capabilities, STARVOC is a promising alternative for the state-of-the-art chemical industry.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000704946900008 Publication Date 2021-09-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0255-2701 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.234 Times cited Open Access Not_Open_Access
  Notes Approved Most recent IF: 2.234
  Call Number UA @ admin @ c:irua:181062 Serial 8111
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Author Van Winckel, T.; Liu, X.; Vlaeminck, S.E.; Takács, I.; Al-Omari, A.; Sturm, B.; Kjellerup, B.V.; Murthy, S.N.; De Clippeleir, H.
  Title Overcoming floc formation limitations in high-rate activated sludge systems Type A1 Journal article
  Year 2019 Publication Chemosphere Abbreviated Journal
  Volume 215 Issue Pages 342-352
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract High-rate activated sludge (HRAS) is an essential cornerstone of the pursuit towards energy positive sewage treatment through maximizing capture of organics. The capture efficiency heavily relies on the degree of solid separation achieved in the clarifiers. Limitations in the floc formation process commonly emerge in HRAS systems, with detrimental consequences for the capture of organics. This study pinpointed and overcame floc formation limitations present in full-scale HRAS reactors. Orthokinetic flocculation tests were performed with varying shear, sludge concentration, and coagulant or flocculant addition. These were analyzed with traditional and novel settling parameters and extracellular polymeric substances (EPS) measurements. HRAS was limited by insufficient collision efficiency and occurred because the solids retention time (SRT) was short and colloid loading was high. The limitation was predominantly caused by impaired flocculation rather than coagulation. In addition, the collision efficiency limitation was driven by EPS composition (low protein over polysaccharide ratio) instead of total EPS amount. Collision efficiency limitation was successfully overcome by bio-augmenting sludge from a biological nutrient removal reactor operating at long SRT which did not show any floc formation limitations. However, this action brought up a floc strength limitation. The latter was not correlated with EPS composition, but rather EPS amount and hindered settling parameters, which determined floc morphology. With this, an analysis toolkit was proposed that will enable design engineers and operators to tackle activated solid separation challenges found in HRAS systems and maximize the recovery potential of the process. (C) 2018 Elsevier Ltd. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000450383400038 Publication Date 2018-10-01
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0045-6535; 1879-1298 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:153978 Serial 8350
Permanent link to this record
 

 
Author Vandewalle, L.A.; Gonzalez-Quiroga, A.; Perreault, P.; Van Geem, K.M.; Marin, G.B.
  Title Process intensification in a gas–solid vortex unit : computational fluid dynamics model based analysis and design Type A1 Journal article
  Year 2019 Publication Industrial and engineering chemistry research Abbreviated Journal
  Volume 58 Issue 28 Pages 12751-12765
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract The process intensification abilities of gas–solid vortex units (GSVU) are very promising for gas–solid processes. By working in a centrifugal force field, much higher gas–solid slip velocities can be obtained compared to gravitational fluidized beds, resulting in a significant increase in heat and mass transfer rates. In this work, local azimuthal and radial particle velocities for an experimental GSVU are simulated using the Euler–Euler framework in OpenFOAM and compared with particle image velocimetry measurements. With the validated model, the effect of the particle diameter, number of inlet slots and reactor length on the bed hydrodynamics is assessed. Starting from 1g-Geldart-B type particles, increasing the particle diameter or density, increasing the number of inlet slots or increasing the gas injection velocity leads to an increased bed stability and uniformity. However, a trade-off has to be made since increased bed stability and uniformity lead to higher shear stresses and attrition.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000476686000027 Publication Date 2019-06-19
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0888-5885; 1520-5045 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:162122 Serial 8416
Permanent link to this record
 

 
Author Ma, Z.; Perreault, P.; Pelegrin, D.C.; Boffito, D.C.; Patience, G.S.
  Title Thermodynamically unconstrained forced concentration cycling of methane catalytic partial oxidation over CeO2FeCralloy catalysts Type A1 Journal article
  Year 2020 Publication Chemical Engineering Journal Abbreviated Journal Chem Eng J
  Volume 380 Issue Pages 122470-11
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract Converting waste associated natural gas from oil fields is uneconomic with current gas-to-liquid technology. Micro Gas-to-Liquids technology ( GtL) combines process intensification and numbering up economics to reduce capital costs to convert flared and vented natural gas to value-added synthetic fuel: Milli-second contact times in the catalytic partial oxidation of methane (CPOX) integrated with a tandem Fischer-Tropsch (FT) step meets the economic constraints together with remote process control. FeCralloy knitted fibres with high thermal conductivity and low pressure drop, resist thermal and mechanical stresses in the high pressure CPOX step. The FeCralloy catalysts are free of pre-reduction treatments. We deposited Pt and/or CeO2 over the fibre surface via solution combustion synthesis. Methane conversion was higher at ambient pressure compared to 2 MPa while the Pt/CeO2 FeCralloy was relatively inert from 0.1 MPa to 2 MPa. However, both catalysts demonstrated high activity in quasi-chemical looping partial oxidation of methane: during the reduction step while feeding methane, an on-line mass spectrometer only detected H2 while in the oxidation step it detected predominantly CO. Kinetic modeling of the oxidation-reduction cycles suggests that the reaction follows a direct mechanism to produce CO and H2 rather than an indirect mechanism that first produces CO2 and H2O followed by reforming.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos Publication Date 2019-08-14
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record
  Impact Factor 15.1 Times cited Open Access
  Notes Approved Most recent IF: 15.1; 2020 IF: 6.216
  Call Number UA @ admin @ c:irua:162119 Serial 8665
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Author Kummamuru, N.B.; Eimer, D.A.; Idris, Z.
  Title Viscosity measurement and correlation of unloaded and CO₂-loaded aqueous solutions of N-methyldiethanolamine + 2-amino-2-methyl-1-propanol Type A1 Journal article
  Year 2020 Publication Journal Of Chemical And Engineering Data Abbreviated Journal J Chem Eng Data
  Volume 65 Issue 6 Pages 3072-3078
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract This work contributes to new and complementary experimental viscosity data for blended amine mixtures of aqueous N-methyldiethanolamine + 2-amino-2-methyl-1-propanol (MDEA + AMP) solutions with and without CO2 at different temperatures and mass fractions. For the unloaded MDEA + AMP solutions, measurements were conducted with total amine mass fractions ranging from 0.30 to 0.60. In the case of CO2-loaded aqueous MDEA + AMP solutions, experiments were performed at CO2 loadings ranging from 0.11 to 0.80. Proposed correlations were used to represent viscosity at the unloaded and CO2-loaded solutions within experimental uncertainty.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000541740100016 Publication Date 2020-05-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-9568; 1520-5134 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.6 Times cited Open Access
  Notes Approved Most recent IF: 2.6; 2020 IF: 2.323
  Call Number UA @ admin @ c:irua:180363 Serial 8737
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Author Perreault, P.; Van Hoecke, L.; Pourfallah, H.; Kummamuru, N.B.; Boruntea, C.-R.; Preuster, P.
  Title Critical challenges towards the commercial rollouts of a LOHC-based H2 economy Type A1 Journal article
  Year 2023 Publication Current opinion in green and sustainable chemistry Abbreviated Journal
  Volume 41 Issue Pages 100836-100838
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract This short review discusses recent developments related to the storage and release of hydrogen from liquid organic hydrogen carriers (LOHCs). It focusses on three areas of recent literature: the application and development of novel, alternative LOHC systems, process development and process integration in the storage and release of hydrogen from LOHCs, and the electrochemical conversion of LOHCs. For the novel LOHC systems, we briefly focus on reaction enthalpy and storage capacity as main KPIs for the comparison of those systems and discuss the technical availability on a relevant scale. In the field of process- and reactor development our emphasis lies on the power density of the chemical conversion units. The LOHC technology still requires further development to reach the necessary energy efficiency, flexibility and overall research maturity for market competitivity and commercial impact.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 001019180100001 Publication Date 2023-05-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2452-2236 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.3 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 9.3; 2023 IF: NA
  Call Number UA @ admin @ c:irua:196520 Serial 8845
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Author Phuttaro, C.; Krishnan, S.; Saritpongteeraka, K.; Charnnok, B.; Diels, L.; Chaiprapat, S.
  Title Integrated poultry waste management by co-digestion with perennial grass : effects of mixing ratio, pretreatments, reaction temperature, and effluent recycle on biomethanation yield Type A1 Journal article
  Year 2023 Publication Biochemical engineering journal Abbreviated Journal
  Volume 196 Issue Pages 108937-12
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract This work aims to enhance the efficiency of integrated poultry waste management in bio-circular-green economy by maximizing the co-digestion of chicken manure and its digestate-grown biomass. In a series of batch assays, Napier grass (NG) was mixed with chicken manure (CM) at various proportions (100:0, 80:20, 60:40, 50:50, 40:60, 20:80 and 0:100) to identify co-substrate synergism, followed by physiochemical conditioning (size reduction and ultrasonication) of NG before co-digestion. Results indicated that NG mix of at least 80% was required to gain a full methanation potential of the individual substrates; no synergistic ratio above unity was found. However, the combined effect of size reduction and sonication was found to markedly improve the cosubstrate's biodegradability by 88.7%. The findings were then used to run continuous co-digestion at various operating regimes. In optimal continuous co-digestion condition, NG particle size of 0.6-2.4 mm combined with sonication intensity at 1111 kJ/kgTS improved biomethanation yield as high as 106.3%. Sub-thermophilic digestion at 45 degrees C was shown to give a higher and more stable CH4 yield than at 55 degrees C. Finally, it was also found that recycling liquid effluent at 40% to replace freshwater in feed, although showed no significant difference in CH4 yield (& alpha; = 0.05), noticeably increased system buffer capacity. This optimized biodegradation regime could give co-digestion waste management a higher overall plant efficiency and economic return.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 001054826200001 Publication Date 2023-04-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1369-703x; 1873-295x ISBN Additional Links UA library record; WoS full record
  Impact Factor 3.9 Times cited Open Access Not_Open_Access
  Notes Approved Most recent IF: 3.9; 2023 IF: 2.892
  Call Number UA @ admin @ c:irua:199209 Serial 8887
Permanent link to this record
 

 
Author Wagaarachchige, J.D.; Idris, Z.; Arstad, B.; Kummamuru, N.B.; Sætre, K.A.S.; Halstensen, M.; Jens, K.-J.
  Title Low-viscosity nonaqueous sulfolane–amine–methanol solvent blend for reversible CO2 capture Type A1 Journal article
  Year 2022 Publication Industrial and engineering chemistry research Abbreviated Journal
  Volume 61 Issue 17 Pages 5942-5951
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract In this work, the absorption–desorption performance of CO2 in six new solvent blends of amine (diisopropylamine (DPA), 2-amino-2-methyl-1-propanol (AMP), methyldiethanolamine (MDEA), diethanolamine (DEA), diisopropanolamine (DIPA), and ethanolamine (MEA)), sulfolane, and methanol has been monitored using ATR-FTIR spectroscopy. Additionally, NMR-based species confirmation and solvent viscosity analysis were done for DPA solvent samples. The identified CO2 capture products are monomethyl carbonate (MMC), carbamate, carbonate, and bicarbonate anions in different ratios. The DPA solvent formed MMC entirely with 0.88 molCO2/molamine capture capacity, 0.48 molCO2/molamine cyclic capacity, and 3.28 mPa·s CO2-loaded solvent viscosity. MEA, DEA, DIPA, and MDEA were shown to produce a low or a negligible amount of MMC while AMP occupied an intermediate position.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos Publication Date 2022-04-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0888-5885; 1520-5045 ISBN Additional Links UA library record
  Impact Factor Times cited Open Access OpenAccess
  Notes Approved no
  Call Number UA @ admin @ c:irua:199111 Serial 8895
Permanent link to this record
 

 
Author Engelmann, Y.; Mehta, P.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A.
  Title Predicted Influence of Plasma Activation on Nonoxidative Coupling of Methane on Transition Metal Catalysts Type A1 Journal article
  Year 2020 Publication Acs Sustainable Chemistry & Engineering Abbreviated Journal Acs Sustain Chem Eng
  Volume 8 Issue 15 Pages 6043-6054
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
  Abstract The combination of catalysis and nonthermal plasma holds promise for enabling difficult chemical conversions. The possible synergy between both depends strongly on the nature of the reactive plasma species and the catalyst material. In this paper, we show how vibrationally excited species and plasma-generated radicals interact with transition metal catalysts and how changing the catalyst material can improve the conversion rates and product selectivity. We developed a microkinetic model to investigate the impact of vibrational excitations and plasma-generated radicals on the nonoxidative coupling of methane over transition metal surfaces. We predict a significant increase in ethylene formation for vibrationally excited methane. Plasma-generated radicals have a stronger impact on the turnover frequencies with high selectivity toward ethylene on noble catalysts and mixed selectivity on non-noble catalysts. In general, we show how the optimal catalyst material depends on the desired products as well as the plasma conditions.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000526884000025 Publication Date 2020-04-20
  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 8.4 Times cited Open Access
  Notes Herculesstichting; University of Notre Dame; Universiteit Antwerpen; Division of Engineering Education and Centers, EEC-1647722 ; We would like to thank Tom Butterworth for his work on methane vibrational distribution functions (VDF) and for sharing his thoughts and experiences on this matter, specifically regarding the VDF of the degenerate modes of methane. We ACS Sustainable Chemistry & Engineering pubs.acs.org/journal/ascecg Research Article https://dx.doi.org/10.1021/acssuschemeng.0c00906 ACS Sustainable Chem. Eng. 2020, 8, 6043−6054 6052 also acknowledge financial support from the DOC-PRO3 and the TOP-BOF projects of the University of Antwerp. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Support for W.F.S. was provided by the National Science Foundation under cooperative agreement no. EEC-1647722, an Engineering Research Center for the Innovative and Strategic Transformation of Alkane Resources (CISTAR). P.M. acknowledges support through the Eilers Graduate Fellowship of the University of Notre Dame. Approved Most recent IF: 8.4; 2020 IF: 5.951
  Call Number PLASMANT @ plasmant @c:irua:169228 Serial 6366
Permanent link to this record
 

 
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 (down) 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.
  Address
  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 Rouwenhorst, K.H.R.; Engelmann, Y.; van ‘t Veer, K.; Postma, R.S.; Bogaerts, A.; Lefferts, L.
  Title Plasma-driven catalysis: green ammonia synthesis with intermittent electricity Type A1 Journal article
  Year 2020 Publication Green Chemistry Abbreviated Journal Green Chem
  Volume 22 Issue 19 Pages 6258-6287
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
  Abstract Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000575015700002 Publication Date 2020-09-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9262 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.8 Times cited 4 Open Access
  Notes ; ; Approved Most recent IF: 9.8; 2020 IF: 9.125
  Call Number PLASMANT @ plasmant @c:irua:172671 Serial 6430
Permanent link to this record
 

 
Author Michiels, R.; Engelmann, Y.; Bogaerts, A.
  Title Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 47 Pages 25859-25872
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
  Abstract We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000595545800023 Publication Date 2020-11-25
  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 3.7 Times cited Open Access Not_Open_Access: Available from 15.07.2021
  Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. Approved Most recent IF: 3.7; 2020 IF: 4.536
  Call Number PLASMANT @ plasmant @c:irua:173864 Serial 6443
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Author Loenders, B.; Engelmann, Y.; Bogaerts, A.
  Title Plasma-Catalytic Partial Oxidation of Methane on Pt(111): A Microkinetic Study on the Role of Different Plasma Species Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 125 Issue 5 Pages 2966-2983
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
  Abstract We use microkinetic modeling to examine the potential of plasma-catalytic partial oxidation (POX) of CH4 as a promising new approach to produce oxygenates. We study how different plasma species affect POX of CH4 on the Pt(111) surface, and we discuss the associated kinetic and mechanistic changes. We discuss the effect of vibrationally excited CH4 and O2, as well as plasma-generated radicals and stable intermediates. Our results show that vibrational excitation enhances the turnover frequency (TOF) of catalytic CH4 dissociation and has good potential for improving the selectivities toward CH3OH, HCOOH, and C2 hydrocarbons. Nevertheless, when also considering plasma-generated radicals, we find that these species mainly govern the surface chemistry. Additionally, we find that plasma-generated radicals and stable intermediates enhance the TOFs of COx and oxygenates, increase the selectivity toward oxygenates, and make the formation of HCOOH more significant on Pt(111). We also briefly illustrate the potential impact of Eley−Rideal reactions that involve plasma-generated radicals. Finally, we reveal how various radicals affect the catalyst surface chemistry and we link this to the formation of different products. This allows us to make suggestions on how the plasma composition should be altered to improve the formation of desired products.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000619760700017 Publication Date 2021-02-11
  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 Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; We thank Tom Butterworth for the interesting discussions regarding the calculation of the vibrational populations of methane and for taking the time to share his thoughts and experiences on the matter. This research is supported by the FWO-SBO project PLASMACATDesign (grant number S001619N). We also acknowledge financial support from the TOP-BOF project of the University of Antwerp and from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant agreement no. 810182SCOPE ERC Synergy project). The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Approved Most recent IF: 4.536
  Call Number PLASMANT @ plasmant @c:irua:175873 Serial 6672
Permanent link to this record
 

 
Author Cassimon, J.; Kovács, A.; Neyts, E.; Cornet, I.; Billen, P.
  Title Deacetylation of mannosylerythritol lipids in hydrophobic natural deep eutectic solvents Type A1 Journal article
  Year 2023 Publication European journal of organic chemistry Abbreviated Journal
  Volume 27 Issue 5 Pages e202300934-10
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
  Abstract Mannosylerythritol lipids (MELs) are a promising group of biosurfactants due to their high fermentation yield, selfassembly and biological activity. During fermentation by Pseudozyma aphidis, a mixture of MELs with different levels of acylation is formed, of which the fully deacetylated form is the most valuable. In order to reduce the environmental impact of deacetylation, an enzymatic process using natural deep eutectic solvents (NADES) has been developed. We tested the deacetylation of a purified MELs mixture with immobilized Candida antarctica lipase B enzyme and 2-ethylhexanol as co-substrate in 140 h reactions with different NADES. We identified hydrophobic NADES systems with similar yields and kinetics as in pure 2-ethylhexanol solvent. Our results indicate that deacetylation of MELs mixtures in NADES as a solvent is possible with yields comparable to pure co-substrate and that hydrophobic NADES without carboxylic acid compounds facilitate the reaction to the greatest extent.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos Publication Date 2023-12-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1434-193x; 1099-0690 ISBN Additional Links UA library record
  Impact Factor 2.8 Times cited Open Access
  Notes Approved Most recent IF: 2.8; 2023 IF: 2.834
  Call Number UA @ admin @ c:irua:201382 Serial 9017
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Author Huygh, S.; Neyts, E.C.
  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 (down) 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.
  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 (down) 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.
  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 (down) 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
Permanent link to this record
 

 
Author Tinck, S.; Neyts, E.C.; Bogaerts, A.
  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 (down) 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
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Author Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
  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 (down) 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 Aerts, R.; Martens, T.; Bogaerts, A.
  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 (down) 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
Permanent link to this record
 

 
Author Kato, T.; Neyts, E.C.; Abiko, Y.; Akama, T.; Hatakeyama, R.; Kaneko, T.
  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 (down) 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
Permanent link to this record
 

 
Author Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A.
  Title New mechanism for oxidation of native silicon oxide 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 19 Pages 9819-9825
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000319649100032 Publication Date 2013-04-23
  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 24 Open Access
  Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
  Call Number UA @ lucian @ c:irua:107989 Serial 2321
Permanent link to this record
 

 
Author Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
  Title On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room 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 41 Pages 21856-21863
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000309902100026 Publication Date 2012-09-26
  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 27 Open Access
  Notes Approved Most recent IF: 4.536; 2012 IF: 4.814
  Call Number UA @ lucian @ c:irua:102167 Serial 2458
Permanent link to this record
 

 
Author De Bie, C.; van Dijk, J.; Bogaerts, A.
  Title The Dominant Pathways for the Conversion of Methane into Oxygenates and Syngas in an Atmospheric Pressure Dielectric Barrier Discharge 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 22331-22350
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract A one-dimensional fluid model for a dielectric barrier discharge in CH4/O2 and CH4/CO2 gas mixtures is developed. The model describes the gas-phase chemistry for partial oxidation and for dry reforming of methane. The spatially averaged densities of the various plasma species are presented as a function of time and initial gas mixing ratio. Besides, the conversion of the inlet gases and the selectivities of the reaction products are calculated. Syngas, higher hydrocarbons, and higher oxygenates are typically found to be important reaction products. Furthermore, the main underlying reaction pathways for the formation of syngas, methanol, formaldehyde, and other higher oxygenates are determined.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000362385700010 Publication Date 2015-09-10
  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 46 Open Access
  Notes This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the Universiteit Antwerpen. The authors also acknowledge financial support from the IAP/7 (Interuniversity Attraction Pole) program “PSI-Physical Chemistry of Plasma- Surface Interactions” by the Belgian Federal Office for Science Policy (BELSPO) and from the Fund for Scientific Research Flanders (FWO). Approved Most recent IF: 4.536; 2015 IF: 4.772
  Call Number c:irua:128774 Serial 3960
Permanent link to this record
 

 
Author Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A.
  Title Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale 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 10 Pages 4957-4970
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000316308400010 Publication Date 2013-02-18
  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 118 Open Access
  Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
  Call Number UA @ lucian @ c:irua:106516 Serial 2628
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Author Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C.
  Title Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation 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 11 Pages 5993-5998
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000316773000056 Publication Date 2013-02-23
  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 59 Open Access
  Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
  Call Number UA @ lucian @ c:irua:107154 Serial 2636
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