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| Author | Tchakoua, T.; Gerrits, N.; Smeets, E.W.F.; Kroes, G.-J. | ||||
| Title | SBH17 : benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of chemical theory and computation | Abbreviated Journal | |
| Volume | 19 | Issue | 1 | Pages | 245-270 |
Keywords  |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively benchmarked, dissociative chemisorption barriers for the reactions of molecules on metal surfaces have received much less attention. The first database called SBH10 and containing 10 entries was recently constructed based on the specific reaction parameter approach to density functional theory (SRP-DFT) and experimental results. We have now constructed a new and improved database (SBH17) containing 17 entries based on SRP-DFT and experiments. For this new SBH17 benchmark study, we have tested three algorithms (high, medium, and light) for calculating barrier heights for dissociative chemisorption on metals, which we have named for the amount of computational effort involved in their use. We test the performance of 14 density functionals at the GGA, GGA+vdW-DF, and meta-GGA rungs. Our results show that, in contrast with the previous SBH10 study where the BEEF-vdW-DF2 functional seemed to be most accurate, the workhorse functional PBE and the MS2 density functional are the most accurate of the GGA and meta-GGA functionals tested. Of the GGA+vdW functionals tested, the SRP32-vdW-DF1 functional is the most accurate. Additionally, we found that the medium algorithm is accurate enough for assessing the performance of the density functionals tested, while it avoids geometry optimizations of minimum barrier geometries for each density functional tested. The medium algorithm does require metal lattice constants and interlayer distances that are optimized separately for each functional. While these are avoided in the light algorithm, this algorithm is found not to give a reliable description of functional performance. The combination of relative ease of use and demonstrated reliability of the medium algorithm will likely pave the way for incorporation of the SBH17 database in larger databases used for testing new density functionals and electronic structure methods. | ||||
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| Language | Wos | 000903286100001 | Publication Date | 2022-12-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1549-9618 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.5 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 5.5; 2023 IF: 5.245 | |||
| Call Number | UA @ admin @ c:irua:193426 | Serial | 7274 | ||
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| Author | Nematollahi, P. | ||||
| Title | Selectivity of Mo-NC sites for electrocatalytic N₂ reduction : a function of the single atom position on the surface and local carbon topologies | Type | A1 Journal article | ||
| Year | 2023 | Publication | Applied surface science | Abbreviated Journal | |
| Volume | 612 | Issue | Pages | 155908-155909 | |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Transition metal (TM) doped two-dimensional single-atom catalysts are known as a promising class of catalysts for electrocatalytic gas conversion. However, the detailed mechanisms that occur at the surface of these catalysts are still unknown. In the present work, we simulate three Mo-doped nitrogenated graphene structures. In each catalyst, the position of the Mo active site and the corresponding local carbon topologies are different, i.e. MoN4C10 with in-plane Mo atom, MoN4C8 in which Mo atom bridges two adjacent armchair-like graphitic edges, and MoN2C3 in which Mo is doped at the edge of the graphene sheet. Using Density Functional Theory (DFT) calculations we discuss the electrocatalytic activity of Mosingle bondNsingle bondC structures for nitrogen reduction reaction (NRR) with a focus on unraveling the corresponding mechanisms concerning different Mo site positions and C topologies. Our results indicate that the position of the active site centers has a great effect on its electrocatalytic behavior. The gas phase N2 efficiently reduces to ammonia on MoN4C8 via the distal mechanism with an onset potential of −0.51 V. We confirm that the proposed pyridinic structure, MoN4C8, can catalyze NRR effectively with a low overpotential of 0.35 V. | ||||
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| Language | Wos | 000901469900003 | Publication Date | 2022-11-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.7; 2023 IF: 3.387 | |||
| Call Number | UA @ admin @ c:irua:192430 | Serial | 7275 | ||
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| Author | Biondo, O.; Hughes, A.; van der Steeg, A.; Maerivoet, S.; Loenders, B.; van Rooij, G.; Bogaerts, A. | ||||
| Title | Power concentration determined by thermodynamic properties in complex gas mixtures : the case of plasma-based dry reforming of methane | Type | A1 Journal article | ||
| Year | 2023 | Publication | Plasma sources science and technology | Abbreviated Journal | |
| Volume | 32 | Issue | 4 | Pages | 045001-45020 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We investigate discharge contraction in a microwave plasma at sub-atmospheric pressure, operating in CO2 and CO2/CH4 mixtures. The rise of the electron number density with plasma contraction intensifies the gas heating in the core of the plasma. This, in turn, initiates fast core-periphery transport and defines the rate of thermal chemistry over plasma chemistry. In this context, power concentration describes the overall mechanism including plasma contraction and chemical kinetics. In a complex chemistry such as dry reforming of methane, transport of reactive species is essential to define the performance of the reactor and achieve the desired outputs. Thus, we couple experimental observations and thermodynamic calculations for model validation and understanding of reactor performance. Adding CH4 alters the thermodynamic properties of the mixture, especially the reactive component of the heat conductivity. The increase in reactive heat conductivity increases the pressure at which plasma contraction occurs, because higher rates of gas heating are required to reach the same temperature. In addition, we suggest that the predominance of heat conduction over convection is a key condition to observe the effect of heat conductivity on gas temperature. | ||||
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| Language | Wos | 000963579500001 | Publication Date | 2023-03-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.8 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3.8; 2023 IF: 3.302 | |||
| Call Number | UA @ admin @ c:irua:196044 | Serial | 8397 | ||
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| Author | Cui, Z.; Zhou, C.; Jafarzadeh, A.; Zhang, X.; Hao, Y.; Li, L.; Bogaerts, A. | ||||
| Title | SF₆ degradation in γ-Al₂O₃ packed DBD system : effects of hydration, reactive gases and plasma-induced surface charges | Type | A1 Journal article | ||
| Year | 2023 | Publication | Plasma chemistry and plasma processing | Abbreviated Journal | |
| Volume | 43 | Issue | Pages | 635-656 | |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Packed-bed DBD (PB-DBD) plasmas hold promise for effective degradation of greenhouse gases like SF6. In this work, we conducted a combined experimental and theoretical study to investigate the effect of the packing surface structure and the plasma surface discharge on the SF6 degradation in a gamma-Al2O3 packing DBD system. Experimental results show that both the hydration effect of the surface (upon moisture) and the presence of excessive reactive gases in the plasma can significantly reduce the SF6 degradation, but they hardly change the discharge behavior. DFT results show that the pre-adsorption of species such as H, OH, H2O and O-2 can occupy the active sites (Al-III site) which negatively impacts the SF6 adsorption. H2O molecules pre-adsorbed at neighboring sites can promote the activation of SF6 molecules and lower the reaction barrier for the S-F bond-breaking process. Surface-induced charges and local external electric fields caused by the plasma can both improve the SF6 adsorption and enhance the elongation of the S-F bonds. Our results indicate that both the surface structure of the packing material and the plasma surface discharge are crucial for SF6 degradation performance, and the packing beads should be kept dry during the degradation. This work helps to understand the underlying mechanisms of SF6 degradation in a PB-DBD system. | ||||
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| Language | Wos | 000966639200001 | Publication Date | 2023-04-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0272-4324 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.6 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.6; 2023 IF: 2.355 | |||
| Call Number | UA @ admin @ c:irua:196033 | Serial | 8516 | ||
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| Author | Grubova, I.Y.; Surmenev, R.A.; Neyts, E.C.; Koptyug, A.V.; Volkova, A.P.; Surmeneva, M.A. | ||||
| Title | Combined first-principles and experimental study on the microstructure and mechanical characteristics of the multicomponent additive-manufactured Ti-35Nb-7Zr-5Ta alloy | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS Omega | Abbreviated Journal | |
| Volume | 8 | Issue | 30 | Pages | 27519-27533 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | New & beta;-stabilizedTi-based alloys are highly promising forbone implants, thanks in part to their low elasticity. The natureof this elasticity, however, is as yet unknown. We here present combinedfirst-principles DFT calculations and experiments on the microstructure,structural stability, mechanical characteristics, and electronic structureto elucidate this origin. Our results suggest that the studied & beta;Ti-35Nb-7Zr-5Ta wt % (TNZT) alloy manufacturedby the electron-beam powder bed fusion (E-PBF) method has homogeneousmechanical properties (H = 2.01 & PLUSMN; 0.22 GPa and E = 69.48 & PLUSMN; 0.03 GPa) along the building direction,which is dictated by the crystallographic texture and microstructuremorphologies. The analysis of the structural and electronic properties,as the main factors dominating the chemical bonding mechanism, indicatesthat TNZT has a mixture of strong metallic and weak covalent bonding.Our calculations demonstrate that the softening in the Cauchy pressure(C & PRIME; = 98.00 GPa) and elastic constant C ̅ ( 44 ) = 23.84 GPa is the originof the low elasticity of TNZT. Moreover, the nature of this softeningphenomenon can be related to the weakness of the second and thirdneighbor bonds in comparison with the first neighbor bonds in theTNZT. Thus, the obtained results indicate that a carefully designedTNZT alloy can be an excellent candidate for the manufacturing oforthopedic internal fixation devices. In addition, the current findingscan be used as guidance not only for predicting the mechanical propertiesbut also the nature of elastic characteristics of the newly developedalloys with yet unknown properties. | ||||
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| Language | Wos | 001031269000001 | Publication Date | 2023-07-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2470-1343 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4.1; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:198313 | Serial | 9011 | ||
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| Author | Matnazarova, S.; Khalilov, U.; Yusupov, M. | ||||
| Title | Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes | Type | A1 Journal article | ||
| Year | 2023 | Publication | Molecular simulation | Abbreviated Journal | |
| Volume | 49 | Issue | 17 | Pages | 1575-1581 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Carbon nanotubes (CNTs) have been successfully used in biomedicine, including cancer therapy, due to their unique physico-chemical properties. Because pristine CNTs exhibit hydrophobic behaviour, they can have a cytotoxic effect on cells, which limits their practical use in biomedicine. The toxicity of CNTs can be reduced by adding water-soluble functional radicals to their surface, i.e. by increasing their hydrophilicity. Another possibility for increasing the hydrophilicity of CNTs is probably filling them with endohedral metal atoms, which has not yet been studied. Thus, in this study, we use computer simulations to investigate the combined effect of endohedral nickel atoms and functional groups on the hydrophilicity of CNTs. Our simulation results show that the introduction of endohedral nickel atoms into CNTs increases their binding energy with functional groups. We also find that the addition of functional groups to the surface of CNT, along with filling it with endohedral nickel atoms, leads to an increase in the dipole moment of the CNT as well as its interaction energy with water, thereby increasing the hydrophilicity of the CNT and, consequently, its solubility in water. This, in turn, can lead to a decrease in CNT toxicity. | ||||
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| Language | Wos | 001059544800001 | Publication Date | 2023-09-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0892-7022 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.1; 2023 IF: 1.254 | |||
| Call Number | UA @ admin @ c:irua:199261 | Serial | 9027 | ||
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| Author | Oliveira, M.C.; Cordeiro, R.M.; Bogaerts, A. | ||||
| Title | Effect of lipid oxidation on the channel properties of Cx26 hemichannels : a molecular dynamics study | Type | A1 Journal article | ||
| Year | 2023 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | |
| Volume | 746 | Issue | Pages | 109741-12 | |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Intercellular communication plays a crucial role in cancer, as well as other diseases, such as inflammation, tissue degeneration, and neurological disorders. One of the proteins responsible for this, are connexins (Cxs), which come together to form a hemichannel. When two hemichannels of opposite cells interact with each other, they form a gap junction (GJ) channel, connecting the intracellular space of these cells. They allow the passage of ions, reactive oxygen and nitrogen species (RONS), and signaling molecules from the interior of one cell to another cell, thus playing an essential role in cell growth, differentiation, and homeostasis. The importance of GJs for disease induction and therapy development is becoming more appreciated, especially in the context of oncology. Studies have shown that one of the mechanisms to control the formation and disruption of GJs is mediated by lipid oxidation pathways, but the underlying mechanisms are not well understood. In this study, we performed atomistic molecular dynamics simulations to evaluate how lipid oxidation influences the channel properties of Cx26 hemichannels, such as channel gating and permeability. Our results demonstrate that the Cx26 hemichannel is more compact in the presence of oxidized lipids, decreasing its pore diameter at the extracellular side and increasing it at the amino terminus domains, respectively. The permeability of the Cx26 hemichannel for water and RONS molecules is higher in the presence of oxidized lipids. The latter may facilitate the intracellular accumulation of RONS, possibly increasing oxidative stress in cells. A better understanding of this process will help to enhance the efficacy of oxidative stress-based cancer treatments. | ||||
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| Language | Wos | 001079100300001 | Publication Date | 2023-09-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-9861; 1096-0384 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.9 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.9; 2023 IF: 3.165 | |||
| Call Number | UA @ admin @ c:irua:200282 | Serial | 9028 | ||
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| Author | Cui, Z.; Jafarzadeh, A.; Hao, Y.; Liu, L.; Li, L.; Zheng, Y. | ||||
| Title | Prediction of the decomposition tendency of C5F10O on discharged metal surfaces | Type | A1 Journal article | ||
| Year | 2023 | Publication | IEEE transactions on dielectrics and electrical insulation | Abbreviated Journal | |
| Volume | 30 | Issue | 3 | Pages | 1365-1367 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this letter, a dipole sheet method is proposed to theoretically study the adsorption and decomposition of C5F10O over-discharged Cu (111) and Al (111) surfaces. A synergistic effect of external electric fields and surface excess charges shows up for jointly promoting the adsorption of C5F10O, accompanied by the enhancement of C-F bond elongation and charge transfer process. The decomposition of C5F10O is facilitated in the discharged region and the initial decomposition is found most likely to occur via the cleavage of the C-F single bond. The results indicate that the decomposition of C5F10O over the metal electrode surfaces is much accelerated when discharge faults occur and free F atoms could be generated from C5F10O before its carbon chain breakage. These findings help to elucidate the underlying decomposition tendency of C5F10O in discharged systems and provide a practical method for evaluating and designing new insulation gases. | ||||
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| Language | Wos | 001000675800054 | Publication Date | 2023-03-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1070-9878 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.1; 2023 IF: 2.115 | |||
| Call Number | UA @ admin @ c:irua:197319 | Serial | 9076 | ||
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| Author | Zaripov, A.A.; Khalilov, U.B.; Ashurov, K.B. | ||||
| Title | Synergism of the initial stage of removal of dielectric materials during electrical erosion processing in electrolytes | Type | A1 Journal article | ||
| Year | 2023 | Publication | Surface engineering and applied electrochemistry | Abbreviated Journal | |
| Volume | 59 | Issue | 6 | Pages | 712-718 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Ceramics and composites, many of whose physicochemical properties significantly exceed similar properties of metals and their alloys, are processed qualitatively mainly by the electroerosion method. Despite the existing works, the mechanism of the initial stage of the removal of materials has not yet been identified. For a comprehensive understanding of the mechanism of the removal of dielectrics, a new model is proposed based on the experimental results obtained on an improved electroerosion installation. It was revealed that the initial stage of the removal of a dielectric material consists of three successive stages that are associated with the synergistic effect on the process of the anionic group of electrolytes, plasma flare, and the cavitation shock. This makes it possible to better understand the mechanism of the removal of composite and ceramic materials, which should contribute to ensuring the machinability of those materials and their wide use in promising technologies. | ||||
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| Language | Wos | 001126070700009 | Publication Date | 2023-12-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1068-3755; 1934-8002 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ admin @ c:irua:202754 | Serial | 9102 | ||
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| Author | Mehmonov, K.; Ergasheva, A.; Yusupov, M.; Khalilov, U. | ||||
| Title | The role of carbon monoxide in the catalytic synthesis of endohedral carbyne | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of applied physics | Abbreviated Journal | |
| Volume | 134 | Issue | 14 | Pages | 144303-144307 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The unique physical properties of carbyne, a novel carbon nanostructure, have attracted considerable interest in modern nanotechnology. While carbyne synthesis has been accomplished successfully using diverse techniques, the underlying mechanisms governing the carbon monoxide-dependent catalytic synthesis of endohedral carbyne remain poorly understood. In this simulation-based study, we investigate the synthesis of endohedral carbyne from carbon and carbon monoxide radicals in the presence of a nickel catalyst inside double-walled carbon nanotubes with a (5,5)@(10,10) structure. The outcome of our investigation demonstrates that the incorporation of the carbon atom within the Ni-n@(5,5)@(10,10) model system initiates the formation of an elongated carbon chain. In contrast, upon the introduction of carbon monoxide radicals, the growth of the carbyne chain is inhibited as a result of the oxidation of endohedral nickel clusters by oxygen atoms after the initial steps of nucleation. Our findings align with prior theoretical, simulation, and experimental investigations, reinforcing their consistency and providing valuable insights into the synthesis of carbyne-based nanodevices that hold promising potential for future advancements in nanotechnology. | ||||
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| Language | Wos | 001083993400003 | Publication Date | 2023-10-10 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.2 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.2; 2023 IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:201233 | Serial | 9106 | ||
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| Author | Bathula, G.; Rana, S.; Bandalla, S.; Dosarapu, V.; Mavurapu, S.; Rajeevan, V.V.A.; Sharma, B.; Jonnalagadda, S.B.; Baithy, M.; Vasam, C.S. | ||||
| Title | The role of WOx and dopants (ZrO₂ and SiO₂) on CeO₂-based nanostructure catalysts in the selective oxidation of benzyl alcohol to benzaldehyde under ambient conditions | Type | A1 Journal article | ||
| Year | 2023 | Publication | RSC advances | Abbreviated Journal | |
| Volume | 13 | Issue | 51 | Pages | 36242-36253 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Herein, the efficacy of WOx-promoted CeO2-SiO2 and CeO2-ZrO2 mixed oxide catalysts in the solvent-free selective oxidation of benzyl alcohol to benzaldehyde using molecular oxygen as an oxidant is reported. We evaluated the effects of the oxidant and catalyst concentration, reaction duration, and temperature on the reaction with an aim to optimize the reaction conditions. The as-prepared CeO2, CeO2-ZrO2, CeO2-SiO2, WOx/CeO2, WOx/CeO2-ZrO2, and WOx/CeO2-SiO2 catalysts were characterized by X-ray diffraction (XRD), N-2 adsorption-desorption, Raman spectroscopy, temperature-programmed desorption of ammonia (TPD-NH3), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). These characterisation results indicated that the WOx/CeO2-SiO2 catalyst possessed improved physicochemical (i.e., structural, textural, and acidic) properties owing to the strong interactivity between WOx and CeO2-SiO2. A higher number of Ce3+ ions (I-u '''/I-Total) were created with the WOx/CeO2-SiO2 catalyst than those with the other catalysts in this work, indicating the generation of a high number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst exhibited a high conversion of benzyl alcohol (>99%) and a high selectivity (100%) toward benzaldehyde compared to the other promoted catalysts (i.e., WOx/CeO2 and WOx/CeO2-ZrO2), which is attributed to the smaller particle size of the WOx and CeO2 and their high specific surface area, more significant number of acidic sites, and superior number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst could be quickly recovered and utilized at least five times without suffering any appreciable activity loss. | ||||
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| Language | Wos | 001123102800001 | Publication Date | 2023-12-12 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2046-2069 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.9 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.9; 2023 IF: 3.108 | |||
| Call Number | UA @ admin @ c:irua:202115 | Serial | 9107 | ||
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| Author | Kovács, A.; Janssens, N.; Mielants, M.; Cornet, I.; Neyts, E.C.; Billen, P. | ||||
| Title | Biocatalyzed vinyl laurate transesterification in natural deep eutectic solvents | Type | A1 Journal article | ||
| Year | 2023 | Publication | Waste and biomass valorization | Abbreviated Journal | |
| Volume | Issue | Pages | 1-12 | ||
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
| Abstract | Purpose Natural deep eutectic solvents (NADES) represent a green alternative to conventional organic solvents as reaction medium, offering more benign properties. To efficiently design NADES for biocatalysis, a better understanding of their effect on these reactions is needed. We hypothesize that this effect can be described by separately considering (1) the solvent interactions with the substrates, (2) the solvent viscosities and (3) the enzyme stability in NADES. Methods We investigated the effect of substrate solvation and viscosity on the reaction rate; and the stability of the enzyme in NADES. To this end, we monitored the conversion over time of the transesterification of vinyl laurate with 1- butanol by the lipase enzyme Candida antarctica B in NADES of different compounds and molar ratios. Results The initial reaction rate is higher in most NADES ( varying between 1.14 and 15.07 mu mol min(-1) mg(-1)) than in the reference n-hexane (4.0 mu mol min(-1) mg(-1))), but no clear relationship between viscosity and initial reaction rate was found. The increased reaction rate is most likely related to the solvation of the substrate due to a change in the activation energy of the reaction or a change in the conformation of the substrate. The enzyme retained part of its activity after the first 2 h of reaction (on average 20 % of the substrate reacted in the 2-24 h period). Enzyme incubation in ethylene glycol-based NADES resulted in a reduced reaction rate ( 15.07 vs. 3.34 mu mol min(-1) mg(-1)), but this may also be due to slow dissolution of the substrate. Conclusions The effect of viscosity seems to be marginal next to the effect of solvation and possible enzyme-NADES interaction. The enzyme retains some of its activity during the 24-hour measurements, but the enzyme incubation experiments did not yield accurate, comparable values. [GRAPHICS] . | ||||
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| Language | Wos | 001117290800003 | Publication Date | 2023-12-07 | |
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| ISSN | 1877-2641; 1877-265x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.2 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.2; 2023 IF: 1.337 | |||
| Call Number | UA @ admin @ c:irua:202709 | Serial | 9005 | ||
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| Author | Verswyvel, H.; Deben, C.; Wouters, A.; Lardon, F.; Bogaerts, A.; Smits, E.; Lin, A. | ||||
| Title | Phototoxicity and cell passage affect intracellular reactive oxygen species levels and sensitivity towards non-thermal plasma treatment in fluorescently-labeled cancer cells | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | |
| Volume | 56 | Issue | 29 | Pages | 294001 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) | ||||
| Abstract | Live-cell imaging with fluorescence microscopy is a powerful tool, especially in cancer research, widely-used for capturing dynamic cellular processes over time. However, light-induced toxicity (phototoxicity) can be incurred from this method, via disruption of intracellular redox balance and an overload of reactive oxygen species (ROS). This can introduce confounding effects in an experiment, especially in the context of evaluating and screening novel therapies. Here, we aimed to unravel whether phototoxicity can impact cellular homeostasis and response to non-thermal plasma (NTP), a therapeutic strategy which specifically targets the intracellular redox balance. We demonstrate that cells incorporated with a fluorescent reporter for live-cell imaging have increased sensitivity to NTP, when exposed to ambient light or fluorescence excitation, likely through altered proliferation rates and baseline intracellular ROS levels. These changes became even more pronounced the longer the cells stayed in culture. Therefore, our results have important implications for research implementing this analysis technique and are particularly important for designing experiments and evaluating redox-based therapies like NTP. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000978180500001 | Publication Date | 2023-07-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.4 | Times cited | Open Access | OpenAccess | |
| Notes | This work was partially funded by the Research Foundation— Flanders (FWO) and supported by the following Grants: 1S67621N (H V), 12S9221N (A L), and G044420N (A B and A L). We would also like to thank several patrons, as part of this research was funded by donations from different donors, including Dedert Schilde vzw, Mr Willy Floren, and the Vereycken family. | Approved | Most recent IF: 3.4; 2023 IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:196441 | Serial | 7381 | ||
| Permanent link to this record | |||||
| Author | Ghasemitarei, M.; Ghorbi, T.; Yusupov, M.; Zhang, Y.; Zhao, T.; Shali, P.; Bogaerts, A. | ||||
| Title | Effects of Nitro-Oxidative Stress on Biomolecules: Part 1—Non-Reactive Molecular Dynamics Simulations | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Biomolecules | Abbreviated Journal | Biomolecules |
| Volume | 13 | Issue | 9 | Pages | 1371 |
| Keywords |
A1 Journal Article; plasma medicine; reactive oxygen and; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma medicine, or the biomedical application of cold atmospheric plasma (CAP), is an expanding field within plasma research. CAP has demonstrated remarkable versatility in diverse biological applications, including cancer treatment, wound healing, microorganism inactivation, and skin disease therapy. However, the precise mechanisms underlying the effects of CAP remain incompletely understood. The therapeutic effects of CAP are largely attributed to the generation of reactive oxygen and nitrogen species (RONS), which play a crucial role in the biological responses induced by CAP. Specifically, RONS produced during CAP treatment have the ability to chemically modify cell membranes and membrane proteins, causing nitro-oxidative stress, thereby leading to changes in membrane permeability and disruption of cellular processes. To gain atomic-level insights into these interactions, non-reactive molecular dynamics (MD) simulations have emerged as a valuable tool. These simulations facilitate the examination of larger-scale system dynamics, including protein-protein and protein-membrane interactions. In this comprehensive review, we focus on the applications of non-reactive MD simulations in studying the effects of CAP on cellular components and interactions at the atomic level, providing a detailed overview of the potential of CAP in medicine. We also review the results of other MD studies that are not related to plasma medicine but explore the effects of nitro-oxidative stress on cellular components and are therefore important for a broader understanding of the underlying processes. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001071356400001 | Publication Date | 2023-09-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2218-273X | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes | This research received no external funding. | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:200380 | Serial | 8958 | ||
| Permanent link to this record | |||||
| Author | Biondo, O.; van Deursen, C.F.A.M.; Hughes, A.; van de Steeg, A.; Bongers, W.; van de Sanden, M.C.M.; van Rooij, G.; Bogaerts, A. | ||||
| Title | Avoiding solid carbon deposition in plasma-based dry reforming of methane | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Green Chemistry | Abbreviated Journal | Green Chem. |
| Volume | 25 | Issue | 24 | Pages | 10485-10497 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Solid carbon deposition is a persistent challenge in dry reforming of methane (DRM), affecting both classical and plasma-based processes. In this work, we use a microwave plasma in reverse vortex flow configuration to overcome this issue in CO<sub>2</sub>/CH<sub>4</sub>plasmas. Indeed, this configuration efficiently mitigates carbon deposition, enabling operation even with pure CH<sub>4</sub>feed gas, in contrast to other configurations. At the same time, high reactor performance is achieved, with CO<sub>2</sub>and CH<sub>4</sub>conversions reaching 33% and 44% respectively, at an energy cost of 14 kJ L<sup>−1</sup>for a CO<sub>2</sub> : CH<sub>4</sub>ratio of 1 : 1. Laser scattering and optical emission imaging demonstrate that the shorter residence time in reverse vortex flow lowers the gas temperature in the discharge, facilitating a shift from full to partial CH<sub>4</sub>pyrolysis. This underscores the pivotal role of flow configuration in directing process selectivity, a crucial factor in complex chemistries like CO<sub>2</sub>/CH<sub>4</sub>mixtures and very important for industrial applications. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001110100100001 | Publication Date | 2023-11-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 9.8 | Times cited | Open Access | ||
| Notes | Universiteit Antwerpen; Nederlandse Organisatie voor Wetenschappelijk Onderzoek; HORIZON EUROPE Marie Sklodowska-Curie Actions, 813393 ; | Approved | Most recent IF: 9.8; 2023 IF: 9.125 | ||
| Call Number | PLASMANT @ plasmant @c:irua:202138 | Serial | 8978 | ||
| Permanent link to this record | |||||
| Author | Rouwenhorst, K.H.R.; Jardali, F.; Bogaerts, A.; Lefferts, L. | ||||
| Title | Correction: From the Birkeland–Eyde process towards energy-efficient plasma-based NOXsynthesis: a techno-economic analysis | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Energy & Environmental Science | Abbreviated Journal | Energy Environ. Sci. |
| Volume | 16 | Issue | 12 | Pages | 6170-6173 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Correction for ‘From the Birkeland–Eyde process towards energy-efficient plasma-based NO<sub><italic>X</italic></sub>synthesis: a techno-economic analysis’ by Kevin H. R. Rouwenhorst<italic>et al.</italic>,<italic>Energy Environ. Sci.</italic>, 2021,<bold>14</bold>, 2520–2534, https://doi.org/10.1039/D0EE03763J. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2023-11-27 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1754-5692 | ISBN | Additional Links | ||
| Impact Factor | 32.5 | Times cited | Open Access | ||
| Notes | H2020 European Research Council; Horizon 2020, 810182 ; Ministerie van Economische Zaken en Klimaat; | Approved | Most recent IF: 32.5; 2023 IF: 29.518 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 8980 | ||
| Permanent link to this record | |||||
| Author | Tsonev, I.; Boothroyd, J.; Kolev, S.; Bogaerts, A. | ||||
| Title | Simulation of glow and arc discharges in nitrogen: effects of the cathode emission mechanisms | Type | A1 Journal Article | ||
| Year | 2023 | Publication | PLASMA SOURCES SCIENCE & TECHNOLOGY | Abbreviated Journal | |
| Volume | 32 | Issue | 5 | Pages | 054002 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Experimental evidence in the literature has shown that low-current direct current nitrogen discharges can exist in both glow and arc regimes at atmospheric pressure. However, modelling investigations of the positive column that include the influence of the cathode phenomena are scarce. In this work we developed a 2D axisymmetric model of a plasma discharge in flowing nitrogen gas, studying the influence of the two cathode emission mechanisms—thermionic field emission and secondary electron emission—on the cathode region and the positive column. We show for an inlet gas flow velocity of 1 m s<sup>−1</sup>in the current range of 80–160 mA, that the electron emission mechanism from the cathode greatly affects the size and temperature of the cathode region, but does not significantly influence the discharge column at atmospheric pressure. We also demonstrate that in the discharge column the electron density balance is local and the electron production and destruction is dominated by volume processes. With increasing flow velocity, the discharge contraction is enhanced due to the increased convective heat loss. The cross sectional area of the conductive region is strongly dependent on the gas velocity and heat conductivity of the gas. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000987841800001 | Publication Date | 2023-05-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.8 | Times cited | Open Access | Not_Open_Access | |
| Notes | This research is financially supported by the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 965546. | Approved | Most recent IF: 3.8; 2023 IF: 3.302 | ||
| Call Number | PLASMANT @ plasmant @c:irua:196972 | Serial | 8788 | ||
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| Author | Zheng, J.; Zhang, H.; Lv, J.; Zhang, M.; Wan, J.; Gerrits, N.; Wu, A.; Lan, B.; Wang, W.; Wang, S.; Tu, X.; Bogaerts, A.; Li, X. | ||||
| Title | Enhanced NH3Synthesis from Air in a Plasma Tandem-Electrocatalysis System Using Plasma-Engraved N-Doped Defective MoS2 | Type | A1 Journal Article | ||
| Year | 2023 | Publication | JACS Au | Abbreviated Journal | JACS Au |
| Volume | 3 | Issue | 5 | Pages | 1328-1336 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | We have developed a sustainable method to produce NH3 directly from air using a plasma tandem-electrocatalysis system that operates via the N2−NOx−NH3 pathway. To efficiently reduce NO2− to NH3, we propose a novel electrocatalyst consisting of defective N-doped molybdenum sulfide nanosheets on vertical graphene arrays (N-MoS2/VGs). We used a plasma engraving process to form the metallic 1T phase, N doping, and S vacancies in the electrocatalyst simultaneously. Our system exhibited a remarkable NH3 production rate of 7.3 mg h−1 cm−2 at −0.53 V vs RHE, which is almost 100 times higher than the state-of-the-art electrochemical nitrogen reduction reaction and more than double that of other hybrid systems. Moreover, a low energy consumption of only 2.4 MJ molNH3−1 was achieved in this study. Density functional theory calculations revealed that S vacancies and doped N atoms play a dominant role in the selective reduction of NO2− to NH3. This study opens up new avenues for efficient NH3 production using cascade systems. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000981779300001 | Publication Date | 2023-05-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2691-3704 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes | ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (51976191, 5227060056, 52276214) and the National Key Technologies R&D Program of China (2018YFE0117300). N.G. was financially supported through an NWO Rubicon Grant (019.202EN.012). X.T. acknowl- edges the support of the Engineering and Physical Sciences Research Council (EP/X002713/1). | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:196761 | Serial | 8792 | ||
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| Author | Tampieri, F.; Espona-Noguera, A.; Labay, C.; Ginebra, M.-P.; Yusupov, M.; Bogaerts, A.; Canal, C. | ||||
| Title | Does non-thermal plasma modify biopolymers in solution? A chemical and mechanistic study for alginate | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Biomaterials Science | Abbreviated Journal | |
| Volume | Issue | Pages | |||
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | In the last decades, non-thermal plasma has been extensively investigated as a relevant tool for various biomedical applications, ranging from tissue decontamination to regeneration and from skin treatment to tumor therapies. This high versatility is due to the different kinds and amount of reactive oxygen and nitrogen species that can be generated during a plasma treatment and put in contact with the biological target. Some recent studies report that solutions of biopolymers with the ability to generate hydrogels, when treated with plasma, can enhance the generation of reactive species and influence their stability, resulting thus in the ideal media for indirect treatments of biological targets. The direct effects of the plasma treatment on the structure of biopolymers in water solution, as well as the chemical mechanisms responsible for the enhanced generation of RONS, are not yet fully understood. In this study, we aim at filling this gap by investigating, on the one hand, the nature and extent of the modifications induced by plasma treatment in alginate solutions, and, on the other hand, at using this information to explain the mechanisms responsible for the enhanced generation of reactive species as a consequence of the treatment. The approach we use is twofold: (i) investigating the effects of plasma treatment on alginate solutions, by size exclusion chromatography, rheology and scanning electron microscopy and (ii) study of a molecular model (glucuronate) sharing its chemical structure, by chromatography coupled with mass spectrometry and by molecular dynamics simulations. Our results point out the active role of the biopolymer chemistry during direct plasma treatment. Short-lived reactive species, such as OH radicals and O atoms, can modify the polymer structure, affecting its functional groups and causing partial fragmentation. Some of these chemical modifications, like the generation of organic peroxide, are likely responsible for the secondary generation of long-lived reactive species such as hydrogen peroxide and nitrite ions. This is relevant in view of using biocompatible hydrogels as vehicles for storage and delivery reactive species for targeted therapies. | ||||
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| Language | Wos | 000973699000001 | Publication Date | 2023-04-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2047-4830 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | Agència de Gestió d’Ajuts Universitaris i de Recerca, SGR2022-1368 ; H2020 European Research Council, 714793 ; European Cooperation in Science and Technology, CA19110 CA20114 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, PID2019-103892RB-I00/AEI/10.13039/501100011033 ; We thank Gonzalo Rodríguez Cañada and Xavier Solé-Martí (Universitat Politècnica de Catalunya) for help in collecting some of the experimental data and for the useful discussions. This work has been primarily funded by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 714793). The authors acknowledge MINECO for PID2019103892RB-I00/AEI/10.13039/501100011033 project (CC). The authors belong to SGR2022-1368 (FT, AEN, CL, MPG, CC) and acknowledge Generalitat de Catalunya for the ICREA Academia Award for Excellence in Research of CC. We thank also COST Actions CA20114 (Therapeutical Applications of Cold Plasmas) and CA19110 (Plasma Applications for Smart and Sustainable Agriculture) for the stimulating environment provided. | Approved | Most recent IF: 6.6; 2023 IF: 4.21 | ||
| Call Number | PLASMANT @ plasmant @c:irua:196773 | Serial | 8794 | ||
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| Author | Wang, J.; Zhang, K.; Mertens, M.; Bogaerts, A.; Meynen, V. | ||||
| Title | Plasma-based dry reforming of methane in a dielectric barrier discharge reactor: Importance of uniform (sub)micron packings/catalysts to enhance the performance | Type | A1 Journal Article | ||
| Year | 2023 | Publication | APPLIED CATALYSIS B-ENVIRONMENTAL | Abbreviated Journal | |
| Volume | 337 | Issue | Pages | 122977 | |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | This study presents new insights on the effect of (sub)micrometer particle sized materials in plasma-based CO2- CH4 reforming by investigating the performance of SiO2 spheres (with/without supported metal) of varying particle sizes. (Sub)micron particles synthesized through the St¨ober method were used instead of (sub)millimeter particles employed in previous studies. Increasing particle size (from 120 nm to 2390 nm) was found to first increase and then decrease conversion and energy yield, with optimal performance achieved using 740 nm 5 wt% Ni loaded SiO2, which improved CO2 and CH4 conversion, and energy yield to 44%, 55%, and 0.271 mmol/kJ, respectively, compared to 20%, 27%, and 0.116 mmol/kJ in an empty reactor at the same flow rate. This is the first to achieve significant performance improvement in a fully packed reactor, highlighting the importance of selecting a suitable particle size. The findings can offer guidance towards rational design of catalysts for plasmabased reactions. |
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| Language | Wos | 001056527600001 | Publication Date | 2023-06-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0926-3373 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 22.1 | Times cited | Open Access | Not_Open_Access | |
| Notes | This work is supported by the China Scholarship Council (No. 201806060123); and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484). | Approved | Most recent IF: 22.1; 2023 IF: 9.446 | ||
| Call Number | PLASMANT @ plasmant @c:irua:196955 | Serial | 8797 | ||
| Permanent link to this record | |||||
| Author | Wang, J.; Zhang, K.; Mertens, M.; Bogaerts, A.; Meynen, V. | ||||
| Title | Plasma-based dry reforming of methane in a dielectric barrier discharge reactor: Importance of uniform (sub)micron packings/catalysts to enhance the performance | Type | A1 Journal Article | ||
| Year | 2023 | Publication | APPLIED CATALYSIS B-ENVIRONMENTAL | Abbreviated Journal | |
| Volume | 337 | Issue | Pages | 122977 | |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | This study presents new insights on the effect of (sub)micrometer particle sized materials in plasma-based CO2- CH4 reforming by investigating the performance of SiO2 spheres (with/without supported metal) of varying particle sizes. (Sub)micron particles synthesized through the St¨ober method were used instead of (sub)millimeter particles employed in previous studies. Increasing particle size (from 120 nm to 2390 nm) was found to first increase and then decrease conversion and energy yield, with optimal performance achieved using 740 nm 5 wt% Ni loaded SiO2, which improved CO2 and CH4 conversion, and energy yield to 44%, 55%, and 0.271 mmol/kJ, respectively, compared to 20%, 27%, and 0.116 mmol/kJ in an empty reactor at the same flow rate. This is the first to achieve significant performance improvement in a fully packed reactor, highlighting the importance of selecting a suitable particle size. The findings can offer guidance towards rational design of catalysts for plasmabased reactions. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001056527600001 | Publication Date | 2023-06-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0926-3373 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 22.1 | Times cited | Open Access | Not_Open_Access | |
| Notes | This work is supported by the China Scholarship Council (No. 201806060123); and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484). | Approved | Most recent IF: 22.1; 2023 IF: 9.446 | ||
| Call Number | PLASMANT @ plasmant @c:irua:196955 | Serial | 8798 | ||
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| Author | Vertongen, R.; Bogaerts, A. | ||||
| Title | How important is reactor design for CO2 conversion in warm plasmas? | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Journal of CO2 Utilization | Abbreviated Journal | |
| Volume | 72 | Issue | Pages | 102510 | |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | In this work, we evaluated several new electrode configurations for CO2 conversion in a gliding arc plasmatron (GAP) reactor. Although the reactor design influences the performance, the best results give only slightly higher CO2 conversion than the basic GAP reactor design, which indicates that this reactor may have reached its performance limits. Moreover, we compared our results to those of four completely different plasma reactors, also operating at atmospheric pressure and with contact between the plasma and the electrodes. Surprisingly, the performance of all these warm plasmas is very similar (CO2 conversion around 10 % for an energy efficiency around 30 %). In view of these apparent performance limits regarding the reactor design, we believe further improvements should focus on other aspects, such as the post-plasma-region where the implementation of nozzles or a carbon bed are promising. We summarize the performance of our GAP reactor by comparing the energy efficiency and CO2 conversion for all different plasma reactors reported in literature. We can conclude that the GAP is not the best plasma reactor, but its operation at atmospheric pressure makes it appealing for industrial application. We believe that future efforts should focus on process design, techno-economic assessments and large-scale demonstrations: these will be crucial to assess the real industrial potential of this warm plasma technology |
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| Language | Wos | 001024970900001 | Publication Date | 2023-06-16 | |
| 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 | 7.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 110221N) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreements No 810182 – SCOPE ERC Synergy project and No. 101081162 — “PREPARE” ERC Proof of Concept project). We also thank I. Tsonev, P. Heirman, F. Girard-Sahun and G. Trenchev for the interesting discussions and practical help with the experiments, as well as J. Creel for his ideas on the inserted anode designs. | Approved | Most recent IF: 7.7; 2023 IF: 4.292 | ||
| Call Number | PLASMANT @ plasmant @c:irua:197044 | Serial | 8799 | ||
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| Author | Adhami Sayad Mahaleh, M.; Narimisa, M.; Nikiforov, A.; Gromov, M.; Gorbanev, Y.; Bitar, R.; Morent, R.; De Geyter, N. | ||||
| Title | Nitrogen Oxidation in a Multi-Pin Plasma System in the Presence and Absence of a Plasma/Liquid Interface | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Applied Sciences | Abbreviated Journal | Applied Sciences |
| Volume | 13 | Issue | 13 | Pages | 7619 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The recent energy crisis revealed that there is a strong need to replace hydrocarbon-fueled industrial nitrogen fixation processes by alternative, more sustainable methods. In light of this, plasma-based nitrogen fixation remains one of the most promising options, considering both theoretical and experimental aspects. Lately, plasma interacting with water has received considerable attention in nitrogen fixation applications as it can trigger a unique gas- and liquid-phase chemistry. Within this context, a critical exploration of plasma-assisted nitrogen fixation with or without water presence is of great interest with an emphasis on energy costs, particularly in plasma reactors which have potential for large-scale industrial application. In this work, the presence of water in a multi-pin plasma system on nitrogen oxidation is experimentally investigated by comparing two pulsed negative DC voltage plasmas in metal–metal and metal–liquid electrode configurations. The plasma setups are designed to create similar plasma properties, including plasma power and discharge regime in both configurations. The system energy cost is calculated, considering nitrogen-containing species generated in gas and liquid phases as measured by a gas analyzer, nitrate sensor, and a colorimetry method. The energy cost profile as a function of specific energy input showed a strong dependency on the plasma operational frequency and the gas flow rate, as a result of different plasma operation regimes and initiated reverse processes. More importantly, the presence of the plasma/liquid interface increased the energy cost up to 14 ± 8%. Overall, the results showed that the presence of water in the reaction zone has a negative impact on the nitrogen fixation process. | ||||
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| Language | Wos | 001031217300001 | Publication Date | 2023-06-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2076-3417 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | NITROPLASM FWO-FNRS Excellence of Science, 30505023 ; European Union-NextGenerationEU, G0G2322N ; | Approved | Most recent IF: 2.7; 2023 IF: 1.679 | ||
| Call Number | PLASMANT @ plasmant @c:irua:198153 | Serial | 8802 | ||
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| Author | Abduvokhidov, D.; Yusupov, M.; Shahzad, A.; Attri, P.; Shiratani, M.; Oliveira, M.C.; Razzokov, J. | ||||
| Title | Unraveling the Transport Properties of RONS across Nitro-Oxidized Membranes | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Biomolecules | Abbreviated Journal | Biomolecules |
| Volume | 13 | Issue | 7 | Pages | 1043 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The potential of cold atmospheric plasma (CAP) in biomedical applications has received significant interest, due to its ability to generate reactive oxygen and nitrogen species (RONS). Upon exposure to living cells, CAP triggers alterations in various cellular components, such as the cell membrane. However, the permeation of RONS across nitrated and oxidized membranes remains understudied. To address this gap, we conducted molecular dynamics simulations, to investigate the permeation capabilities of RONS across modified cell membranes. This computational study investigated the translocation processes of less hydrophilic and hydrophilic RONS across the phospholipid bilayer (PLB), with various degrees of oxidation and nitration, and elucidated the impact of RONS on PLB permeability. The simulation results showed that less hydrophilic species, i.e., NO, NO2, N2O4, and O3, have a higher penetration ability through nitro-oxidized PLB compared to hydrophilic RONS, i.e., HNO3, s-cis-HONO, s-trans-HONO, H2O2, HO2, and OH. In particular, nitro-oxidation of PLB, induced by, e.g., cold atmospheric plasma, has minimal impact on the penetration of free energy barriers of less hydrophilic species, while it lowers these barriers for hydrophilic RONS, thereby enhancing their translocation across nitro-oxidized PLB. This research contributes to a better understanding of the translocation abilities of RONS in the field of plasma biomedical applications and highlights the need for further analysis of their role in intracellular signaling pathways. | ||||
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| Language | Wos | 001035160000001 | Publication Date | 2023-06-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2218-273X | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes | This research was funded by the Innovative Development Agency of the Republic of Uzbekistan, grant number FZ-2020092817. | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:198154 | Serial | 8803 | ||
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| Author | Loenders, B.; Michiels, R.; Bogaerts, A. | ||||
| Title | Is a catalyst always beneficial in plasma catalysis? Insights from the many physical and chemical interactions | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Journal of Energy Chemistry | Abbreviated Journal | Journal of Energy Chemistry |
| Volume | 85 | Issue | Pages | 501-533 | |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma-catalytic dry reforming of CH4 (DRM) is promising to convert the greenhouse gasses CH4 and CO2 into value-added chemicals, thus simultaneously providing an alternative to fossil resources as feedstock for the chemical industry. However, while many experiments have been dedicated to plasma-catalytic DRM, there is no consensus yet in literature on the optimal choice of catalyst for targeted products, because the underlying mechanisms are far from understood. Indeed, plasma catalysis is very complex, as it encompasses various chemical and physical interactions between plasma and catalyst, which depend on many parameters. This complexity hampers the comparison of experimental results from different studies, which, in our opinion, is an important bottleneck in the further development of this promising research field. Hence, in this perspective paper, we describe the important physical and chemical effects that should be accounted for when designing plasma-catalytic experiments in general, highlighting the need for standardized experimental setups, as well as careful documentation of packing properties and reaction conditions, to further advance this research field. On the other hand, many parameters also create many windows of opportunity for further optimizing plasma-catalytic systems. Finally, various experiments also reveal the lack of improvement in plasma catalysis compared to plasma-only, specifically for DRM, but the underlying mechanisms are unclear. Therefore, we present our newly developed coupled plasma-surface kinetics model for DRM, to provide more insight in the underlying reasons. Our model illustrates that transition metal catalysts can adversely affect plasmacatalytic DRM, if radicals dominate the plasma-catalyst interactions. Thus, we demonstrate that a good understanding of the plasma-catalyst interactions is crucial to avoiding conditions at which these interactions negatively affect the results, and we provide some recommendations for improvement. For instance, we believe that plasma-catalytic DRM may benefit more from higher reaction temperatures, at which vibrational excitation can enhance the surface reactions. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2023-06-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-4956 | ISBN | Additional Links | UA library record | |
| Impact Factor | 13.1 | Times cited | Open Access | Not_Open_Access | |
| Notes | This research was supported by the FWO-SBO project PlasMa- CatDESIGN (FWO grant ID S001619N), the FWO fellowship of R. Michiels (FWO grant ID 1114921N), and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. | Approved | Most recent IF: 13.1; 2023 IF: 2.594 | ||
| Call Number | PLASMANT @ plasmant @c:irua:198159 | Serial | 8806 | ||
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| Author | Vanraes, P.; Parayil Venugopalan, S.; Besemer, M.; Bogaerts, A. | ||||
| Title | Assessing neutral transport mechanisms in aspect ratio dependent etching by means of experiments and multiscale plasma modeling | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Plasma Sources Science and Technology | Abbreviated Journal | Plasma Sources Sci. Technol. |
| Volume | 32 | Issue | 6 | Pages | 064004 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Since the onset of pattern transfer technologies for chip manufacturing, various strategies have been developed to circumvent or overcome aspect ratio dependent etching (ARDE). These methods have, however, their own limitations in terms of etch non-idealities, throughput or costs. Moreover, they have mainly been optimized for individual in-device features and die-scale patterns, while occasionally ending up with poor patterning of metrology marks, affecting the alignment and overlay in lithography. Obtaining a better understanding of the underlying mechanisms of ARDE and how to mitigate them therefore remains a relevant challenge to date, for both marks and advanced nodes. In this work, we accordingly assessed the neutral transport mechanisms in ARDE by means of experiments and multiscale modeling for SiO<sub>2</sub>etching with CHF<sub>3</sub>/Ar and CF<sub>4</sub>/Ar plasmas. The experiments revealed a local maximum in the etch rate for an aspect ratio around unity, i.e. the simultaneous occurrence of regular and inverse reactive ion etching lag for a given etch condition. We were able to reproduce this ARDE trend in the simulations without taking into account charging effects and the polymer layer thickness, suggesting shadowing and diffuse reflection of neutrals as the primary underlying mechanisms. Subsequently, we explored four methods with the simulations to regulate ARDE, by varying the incident plasma species fluxes, the amount of polymer deposition, the ion energy and angular distribution and the initial hardmask sidewall angle, for which the latter was found to be promising in particular. Although our study focusses on feature dimensions characteristic to metrology marks and back-end-of-the-line integration, the obtained insights have a broader relevance, e.g. to the patterning of advanced nodes. Additionally, this work supports the insight that physisorption may be more important in plasma etching at room temperature than originally thought, in line with other recent studies, a topic on which we recommend further research. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001021250100001 | Publication Date | 2023-06-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.8 | Times cited | Open Access | Not_Open_Access | |
| Notes | P Vanraes acknowledges funding by ASML for the project ‘Computational simulation of plasma etching of trench structures’. P Vanraes and A Bogaerts want to express their gratitude to Mark J Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes, and for the interesting exchange of views. P Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code and Karel Venken for his technical help with the server maintenance and use. S P Venugopalan and M Besemer wish to thank Luigi Scaccabarozzi, Sander Wuister, Coen Verschuren, Michael Kubis, Kuan-Ming Chen, Ruben Maas, Huaichen Zhang and Julien Mailfert (ASML) for the insightful discussions. | Approved | Most recent IF: 3.8; 2023 IF: 3.302 | ||
| Call Number | PLASMANT @ plasmant @c:irua:197760 | Serial | 8811 | ||
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| Author | Tampieri, F.; Gorbanev, Y.; Sardella, E. | ||||
| Title | Plasma‐treated liquids in medicine: Let's get chemical | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Plasma Processes and Polymers | Abbreviated Journal | Plasma Processes & Polymers |
| Volume | 20 | Issue | 9 | Pages | e2300077 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Fundamental and applied research on plasma‐treated liquids for biomedical applications was boosted in the last few years, dictated by their advantages with respect to direct treatments. However, often, the lack of consistent analysis at a molecular level of these liquids, and of the processes used to produce them, have raised doubts of their usefulness in the clinic. The aim of this article is to critically discuss some basic aspects related to the use of plasma‐treated liquids in medicine, with a focus on their chemical composition. We analyze the main liquids used in the field, how they are affected by non‐thermal plasmas, and the possibility to replicate them without plasma treatment. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001005060700001 | Publication Date | 2023-06-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.5 | Times cited | Open Access | Not_Open_Access | |
| Notes | We thank COST Actions CA20114 (Therapeutical Applications of Cold Plasmas) and CA19110 (Plasma Applications for Smart and Sustainable Agriculture) for the stimulating environment provided. Francesco Tampieri wishes to thank Dr. Cristina Canal for the helpful discussion during the planning stage of this paper. | Approved | Most recent IF: 3.5; 2023 IF: 2.846 | ||
| Call Number | PLASMANT @ plasmant @c:irua:197386 | Serial | 8814 | ||
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| Author | Wanten, B.; Vertongen, R.; De Meyer, R.; Bogaerts, A. | ||||
| Title | Plasma-based CO2 conversion: How to correctly analyze the performance? | Type | A1 journal article | ||
| Year | 2023 | Publication | Journal of Energy Chemistry | Abbreviated Journal | Journal of Energy Chemistry |
| Volume | 86 | Issue | Pages | 180-196 | |
| Keywords |
A1 journal article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001070885000001 | Publication Date | 2023-07-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-4956 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.1 | Times cited | Open Access | Not_Open_Access | |
| Notes | We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 110221N), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant agreement No 810182 – SCOPE ERC Synergy project), and the Methusalem funding of the University of Antwerp. We acknowledge the icons from the graphical abstract made by dDara, geotatah, Spashicons and Freepik on www.flaticon.com. We also thank Stein Maerivoet, Joachim Slaets, Elizabeth Mercer, Colín Ó’Modráin, Joran Van Turnhout, Pepijn Heirman, dr. Yury Gorbanev, dr. Fanny Girard-Sahun and dr. Sean Kelly for the interesting discussions and feedback. | Approved | Most recent IF: 13.1; 2023 IF: 2.594 | ||
| Call Number | PLASMANT @ plasmant @c:irua:198709 | Serial | 8816 | ||
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| Author | Li, S.; Sun, J.; Gorbanev, Y.; van’t Veer, K.; Loenders, B.; Yi, Y.; Kenis, T.; Chen, Q.; Bogaerts, A. | ||||
| Title | Plasma-Assisted Dry Reforming of CH4: How Small Amounts of O2Addition Can Drastically Enhance the Oxygenate Production─Experiments and Insights from Plasma Chemical Kinetics Modeling | Type | A1 Journal Article | ||
| Year | 2023 | Publication | ACS Sustainable Chemistry & Engineering | Abbreviated Journal | ACS Sustainable Chem. Eng. |
| Volume | 11 | Issue | 42 | Pages | 15373-15384 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma-based dry reforming of methane (DRM) into high-value-added oxygenates is an appealing approach to enable otherwise thermodynamically unfavorable chemical reactions at ambient pressure and near room temperature. However, it suffers from coke deposition due to the deep decomposition of CH4. In this work, we assess the DRM performance upon O2 addition, as well as varying temperature, CO2/CH4 ratio, discharge power, and gas residence time, for optimizing oxygenate production. By adding O2, the main products can be shifted from syngas (CO + H2) toward oxygenates. Chemical kinetics modeling shows that the improved oxygenate production is due to the increased concentration of oxygen-containing radicals, e.g., O, OH, and HO2, formed by electron impact dissociation [e + O2 → e + O + O/O(1D)] and subsequent reactions with H atoms. Our study reveals the crucial role of oxygen-coupling in DRM aimed at oxygenates, providing practical solutions to suppress carbon deposition and at the same time enhance the oxygenates production in plasma-assisted DRM. |
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| Language | Wos | 001082603900001 | Publication Date | 2023-10-23 | |
| 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 | Not_Open_Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, S001619N ; China Scholarship Council, 202006060029 ; National Natural Science Foundation of China, 21975018 ; H2020 European Research Council, 810182 ; | Approved | Most recent IF: 8.4; 2023 IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201013 | Serial | 8966 | ||
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| Author | Bogaerts, A. | ||||
| Title | Special Issue on “Dielectric Barrier Discharges and their Applications” in Commemoration of the 20th Anniversary of Dr. Ulrich Kogelschatz’s Work | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Plasma Chemistry and Plasma Processing | Abbreviated Journal | Plasma Chem Plasma Process |
| Volume | 43 | Issue | 6 | Pages | 1281-1285 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | n/a | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001110371000001 | Publication Date | 2023-11-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0272-4324 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | n/a | Approved | Most recent IF: 3.6; 2023 IF: 2.355 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201387 | Serial | 8969 | ||
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