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“Atomic level mechanisms of graphene healing by methane-based plasma radicals”. Khalilov U, Yusupov M, Eshonqulov Gb, Neyts Ec, Berdiyorov Gr, FlatChem 39, 100506 (2023). http://doi.org/10.1016/j.flatc.2023.100506
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.2
DOI: 10.1016/j.flatc.2023.100506
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“Improving the performance of gliding arc plasma-catalytic dry reforming via a new post-plasma tubular catalyst bed”. Xu W, Buelens LC, Galvita VV, Bogaerts A, Meynen V, Journal of CO2 Utilization 83, 102820 (2024). http://doi.org/10.1016/j.jcou.2024.102820
Abstract: A combination of a gliding arc plasmatron (GAP) reactor and a newly designed tubular catalyst bed (N-bed) was applied to investigate the post-plasma catalytic (PPC) effect for dry reforming of methane (DRM). As comparison, a traditional plasma catalyst bed (T-bed) was also utilized. The post-plasma catalytic effect of a Ni-based mixed oxide (Ni/MO) catalyst with a thermal catalytic performance of 77% CO2 and 86% CH4 conversion at 700 ℃ was studied. Although applying the T-bed had little effect on plasma based CO2 and CH4 conversion, an increase in selectivity to H2 was obtained with a maximum value of 89% at a distance of 2 cm. However, even when only α-Al2O3 packing material was used in the N-bed configuration, compared to the plasma alone and the T-bed, an increase of the CO2 and CH4 conversion from 53% and 53% to 69% and 69% to 83% was achieved. Addition of the Ni/MO catalyst further enhanced the DRM reaction, resulting in conversions of 79% for CO2 and 91% for
CH4. Hence, although no insulation nor external heating was applied to the N-bed post plasma, it provides a slightly better conversion than the thermal catalytic performance with the same catalyst, while being fully electrically driven. In addition, an enhanced CO selectivity to 96% was obtained and the energy cost was reduced from ~ 6 kJ/L (plasma alone) to 4.3 kJ/L. To our knowledge, it is the first time that a post-plasma catalytic system achieves this excellent catalytic performance for DRM without extra external heating or insulation.
Keywords: A1 Journal Article; Dry reforming Gliding arc plasma Plasma catalytic DRM Ni-based mixed oxide Post-plasma catalysis; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 7.7
DOI: 10.1016/j.jcou.2024.102820
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“Capacitive electrical asymmetry effect in an inductively coupled plasma reactor”. Zhang Q-Z, Bogaerts A, Plasma Sources Science &, Technology 27, 105019 (2018). http://doi.org/10.1088/1361-6595/aad796
Abstract: The electrical asymmetry effect is realized by applying multiple frequency power sources
(13.56 MHz and 27.12 MHz) to a capacitively biased substrate electrode in a specific inductively
coupled plasma reactor. On the one hand, by adjusting the phase angle θ between the multiple
frequency power sources, an almost linear self-bias develops on the substrate electrode, and
consequently the ion energy can be well modulated, while the ion flux stays constant within a
large range of θ. On the other hand, the plasma density and ion flux can be significantly
modulated by tuning the inductive power supply, while only inducing a small change in the self-
bias. Independent control of self-bias/ion energy and ion flux can thus be realized in this specific
inductively coupled plasma reactor.
Keywords: A1 Journal Article; electrical asymmetry effect, inductively coupled plasma, self-bias, independent control of the ion fluxes and ion energy; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 3.302
Times cited: 1
DOI: 10.1088/1361-6595/aad796
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“Perovskite transparent conducting oxides : an ab initio study”. Dabaghmanesh S, Saniz R, Amini MN, Lamoen D, Partoens B, Journal of physics : condensed matter 25, 415503 (2013). http://doi.org/10.1088/0953-8984/25/41/415503
Abstract: We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.649
Times cited: 17
DOI: 10.1088/0953-8984/25/41/415503
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“A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc”. Momot A, Amini MN, Reekmans G, Lamoen D, Partoens B, Slocombe DR, Elen K, Adriaensens P, Hardy A, Van Bael MK, Physical chemistry, chemical physics 19, 27866 (2017). http://doi.org/10.1039/C7CP02936E
Abstract: A combined experimental and first-principles study is performed to study the origin of conductivity in
ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a
solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR)
and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial
positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide
evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight
shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been
discussed in the literature to date. However, our first-principles calculations show that such a complex is
indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also
address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly
also form Zn clusters, leading to the observed increased conductivity.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 26
DOI: 10.1039/C7CP02936E
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“Microwave plasma-based dry reforming of methane: Reaction performance and carbon formation”. Kelly S, Mercer E, De Meyer R, Ciocarlan R-G, Bals S, Bogaerts A, Journal of CO2 utilization 75, 102564 (2023). http://doi.org/10.1016/j.jcou.2023.102564
Abstract: e investigate atmospheric pressure microwave (MW) plasma (2.45 GHz) conversion in CO2 and CH4 mixtures (i.e., dry reforming of methane, DRM) focusing on reaction performance and carbon formation. Promising energy costs of ~2.8–3.0 eV/molecule or ~11.1–11.9 kJ/L are amongst the best performance to date considering the current state-of-the-art for plasma-based DRM for all types of plasma. The conversion is in the range of ~46–49% and ~55–67% for CO2 and CH4, respectively, producing primarily syngas (i.e., H2 and CO) with H2/CO ratios of ~0.6–1 at CH4 fractions ranging from 30% to 45%. Water is the largest byproduct with levels ranging ~7–14% in the exhaust. Carbon particles visibly impact the plasma at higher CH4 fractions (> 30%), where they become heated and incandescent. Particle luminosity increases with increasing CH4 fractions, with the plasma becoming unstable near a 1:1 mixture (i.e., > 45% CH4). Electron microscopy of the carbon material reveals an agglomerated morphology of pure carbon nanoparticles. The mean particle size is determined as ~20 nm, free of any metal contamination, consistent with the electrode-less MW design.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.7
Times cited: 6
DOI: 10.1016/j.jcou.2023.102564
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“Plasma-catalytic ammonia synthesis : packed catalysts act as plasma modifiers”. Ndayirinde C, Gorbanev Y, Ciocarlan R-G, De Meyer R, Smets A, Vlasov E, Bals S, Cool P, Bogaerts A, Catalysis today 419, 114156 (2023). http://doi.org/10.1016/J.CATTOD.2023.114156
Abstract: We studied the plasma-catalytic production of NH3 from H2 and N2 in a dielectric barrier discharge plasma reactor using five different Co-based catalysts supported on Al2O3, namely Co/Al2O3, CoCe/Al2O3, CoLa/Al2O3, CoCeLa/Al2O3 and CoCeMg/Al2O3. The catalysts were characterized via several techniques, including SEM-EDX, and their performance was compared. The best performing catalyst was found to be CoLa/Al2O3, but the dif-ferences in NH3 concentration, energy consumption and production rate between the different catalysts were limited under the same conditions (i.e. feed gas, flow rate and ratio, and applied power). At the same time, the plasma properties, such as the plasma power and current profile, varied significantly depending on the catalyst. Taken together, these findings suggest that in the production of NH3 by plasma catalysis, our catalysts act as plasma modifiers, i.e., they change the discharge properties and hence the gas phase plasma chemistry. Importantly, this effect dominates over the direct catalytic effect (as e.g. in thermal catalysis) defined by the chemistry on the catalyst surface.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 5.3
Times cited: 3
DOI: 10.1016/J.CATTOD.2023.114156
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“Characterization of LPE grown InGaAsP/InP heterostructures: IR-LED at 1.66 μm used for the remote monitoring of methane gas”. Volkov VV, van Landuyt J, Marushkin KM, Gijbels R, Férauge C, Vasilyev MG, Shelyakin AA, Sokolovsky AA, Journal of crystal growth 173, 285 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.751
Times cited: 4
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“The effect of hydrogen on the electronic and bonding properties of amorphous carbon”. Titantah JT, Lamoen D, Neyts E, Bogaerts A, Journal of physics : condensed matter 18, 10803 (2006). http://doi.org/10.1088/0953-8984/18/48/007
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.649
Times cited: 13
DOI: 10.1088/0953-8984/18/48/007
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“Electron microscopy and mass-spectrometry study of In GaAsP/InP heterostructures (p-i-n diodes) grown by liquid phase epitaxy”. Volkov VV, Luyten W, van Landuyt J, Férauge C, Oksenoid KG, Gijbels R, Vasilev MG, Shelyakin AA, Lazarev VB, Physica status solidi: A: applied research 140, 73 (1993). http://doi.org/10.1002/pssa.2211400105
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 7
DOI: 10.1002/pssa.2211400105
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“Electron microscopy and mass-spectrometry study of In0.72Ga0.28As0.62P0.38 lasers grown by liquid phase epitaxy”. Luyten W, Volkov VV, van Landuyt J, Amelinckx S, Férauge C, Gijbels R, Vasilev MG, Shelyakin AA, Lazarev VB, Physica status solidi: A: applied research 140, 453 (1993). http://doi.org/10.1002/pssa.2211400216
Abstract: Broad area as well as buried heterostructure lasers based on In0.72Ga0.28As0.62P0.38/InP and emitting at 1.3 mum are grown by liquid phase epitaxy and are studied in detail by means of transmission electron microscopy, X-ray diffraction, secondary ion mass-spectrometry, and electroluminescence. The InGaAsP epilayer is found to be well lattice-matched and of good structural quality. A tentative explanation is presented for the spinodal decomposition observed in the InGaAsP alloy. We also report on the high performance characteristics of the infrared lasers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 3
DOI: 10.1002/pssa.2211400216
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“Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth : experimental and theoretical study”. Mortet V, Zhang L, Eckert M, D'Haen J, Soltani A, Moreau M, Troadec D, Neyts E, De Jaeger JC, Verbeeck J, Bogaerts A, Van Tendeloo G, Haenen K, Wagner P, Physica status solidi : A : applications and materials science 209, 1675 (2012). http://doi.org/10.1002/pssa.201200581
Abstract: In this work, a detailed structural and spectroscopic study of nanocrystalline diamond (NCD) thin films grown by a continuous bias assisted CVD growth technique is reported. This technique allows the tuning of grain size and phase purity in the deposited material. The crystalline properties of the films are characterized by SEM, TEM, EELS, and Raman spectroscopy. A clear improvement of the crystalline structure of the nanograined diamond film is observed for low negative bias voltages, while high bias voltages lead to thin films consisting of diamond grains of only ∼10 nm nanometer in size, showing remarkable similarities with so-called ultrananocrystalline diamond. These layers arecharacterized by an increasing amount of sp2-bonded carbon content of the matrix in which the diamond grains are embedded. Classical molecular dynamics simulations support the observed experimental data, giving insight in the underlying mechanism for the observed increase in deposition rate with bias voltage. Furthermore, a high atomic concentration of hydrogen has been determined in these films. Finally, Raman scattering analyses confirm that the Raman line observed at ∼1150 cm−1 cannot be attributed to trans-poly-acetylene, which continues to be reported in literature, reassigning it to a deformation mode of CHx bonds in NCD.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.775
Times cited: 31
DOI: 10.1002/pssa.201200581
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“Influence of Al content on the properties of MgO grown by reactive magnetron sputtering”. Saraiva M, Chen H, Leroy WP, Mahieu S, Jehanathan N, Lebedev O, Georgieva V, Persoons R, Depla D, Plasma processes and polymers 6, S751 (2009). http://doi.org/10.1002/ppap.200931809
Abstract: In the present work, reactive magnetron sputtering in DC mode was used to grow complex oxide thin films, starting from two separate pure metal targets. A series of coatings was produced with a stoichiometry of the film ranging from MgO, over MgxAlyOz to Al2O3. The surface energy, crystallinity, hardness, refractive index, and surface roughness were investigated. A relationship between all properties studied and the Mg content of the samples was found. A critical compositional region for the Mg-Al-O system where all properties exhibit a change was noticed.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 13
DOI: 10.1002/ppap.200931809
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“LPE growth and characterization of InGaAsP/InP heterostructures: IR-emitting diodes at 1.66 μm: application to the remote monitoring of methane gas”. Volkov VV, van Landuyt J, Marushkin K, Gijbels R, Férauge C, Vasilyev MG, Shelyakin AA, Sokolovsky AA, Sensors and actuators : A : physical 62, 624 (1997). http://doi.org/10.1016/S0924-4247(97)01377-0
Abstract: Highly effective IR light-emitting diodes operating at the wavelength 1.66 mu m and based on the buried heterostructure In0.88Ga0.12As0.26P0.74/ In0.72Ga0.28As0.62P0.38/In0.53Ga0.47As/InP have been grown by liquid-phase epitaxy (LPE) and characterized in detail by means of transmission electron microscopy (TEM), high-resolution electron microscopy (HREM),electron diffraction (ED), X-ray diffraction (XRD), secondary-ion mass spectrometry (SIMS) and electroluminescence measurements. The InGaAsP epilayers are found to be well lattice matched and of good structural quality. A tentative explanation is presented for the spinodal decomposition observed in InGaAsP alloys. A new type of selective CK, gas sensor has been developed and fabricated an the basis of the IR light-emitting diode mentioned above. Especially designed for the remote control of CH4 gas via fibre optics, an integrated optoelectronic readout scheme has been developed and tested, It is shown that the proposed type of sensor can be used for the quantitative remote control of CH4 gas concentration (0.2-100%) via a fibre glass line up to a distance of 2 x 1 km. (C) 1997 Elsevier Science S.A.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.499
Times cited: 3
DOI: 10.1016/S0924-4247(97)01377-0
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“Metal and composite nanocluster precipitate formation in silicon dioxide implanted with Sb+ ions”. Ignatova VA, Lebedev OI, Watjen U, van Vaeck L, van Landuyt J, Gijbels R, Adams F, Journal of applied physics 92, 4336 (2002). http://doi.org/10.1063/1.1508425
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 5
DOI: 10.1063/1.1508425
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“Observation of Sb203 nanocrystals in SiO2 after Sb ion implantation”. Ignatova VA, Lebedev OI, Wätjen U, van Vaeck L, van Landuyt J, Gijbels R, Adams F, Microchimica acta 139, 77 (2002). http://doi.org/10.1007/s006040200043
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.58
Times cited: 3
DOI: 10.1007/s006040200043
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“Properties and thermal stability of solution processed ultrathin, high-k bismuth titanate (Bi2Ti2O7) films”. Hardy A, Van Elshocht S, De Dobbelaere C, Hadermann J, Pourtois G, De Gendt S, Afanas'ev VV, Van Bael MK, Materials research bulletin 47, 511 (2012). http://doi.org/10.1016/j.materresbull.2012.01.001
Abstract: Ultrathin bismuth titanate films (Bi2Ti2O7, 5-25 nm) are deposited onto SiO2/Si substrates by aqueous chemical solution deposition and their evolution during annealing is studied. The films crystallize into a preferentially oriented, pure pyrochlore phase between 500 and 700 degrees C, depending on the film thickness and the total thermal budget. Crystallization causes a strong increase of surface roughness compared to amorphous films. An increase of the interfacial layer thickness is observed after anneal at 600 degrees C, together with intermixing of bismuth with the substrate as shown by TEM-EDX. The band gap was determined to be similar to 3 eV from photoconductivity measurements and high dielectric constants between 30 and 130 were determined from capacitance voltage measurements, depending on the processing conditions. (C) 2012 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.446
DOI: 10.1016/j.materresbull.2012.01.001
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“Sputter-deposited Mg-Al-O thin films: linking molecular dynamics simulations to experiments”. Georgieva V, Saraiva M, Jehanathan N, Lebelev OI, Depla D, Bogaerts A, Journal of physics: D: applied physics 42, 065107 (2009). http://doi.org/10.1088/0022-3727/42/6/065107
Abstract: Using a molecular dynamics model the crystallinity of MgxAlyOz thin films with a variation in the stoichiometry of the thin film is studied at operating conditions similar to the experimental operating conditions of a dual magnetron sputter deposition system. The films are deposited on a crystalline or amorphous substrate. The Mg metal content in the film ranged from 100% (i.e. MgO film) to 0% (i.e. Al2O3 film). The radial distribution function and density of the films are calculated. The results are compared with x-ray diffraction and transmission electron microscopy analyses of experimentally deposited thin films by the dual magnetron reactive sputtering process. Both simulation and experimental results show that the structure of the MgAlO film varies from crystalline to amorphous when the Mg concentration decreases. It seems that the crystalline MgAlO films have a MgO structure with Al atoms in between.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 37
DOI: 10.1088/0022-3727/42/6/065107
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“Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation”. Eckert M, Mortet V, Zhang L, Neyts E, Verbeeck J, Haenen ken, Bogaerts A, Chemistry of materials 23, 1414 (2011). http://doi.org/10.1021/cm102481y
Abstract: In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 9.466
Times cited: 9
DOI: 10.1021/cm102481y
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“Thermal conductivity of titanium nitride/titanium aluminum nitride multilayer coatings deposited by lateral rotating cathode arc”. Samani MK, Ding XZ, Khosravian N, Amin-Ahmadi B, Yi Y, Chen G, Neyts EC, Bogaerts A, Tay BK, Thin solid films : an international journal on the science and technology of thin and thick films 578, 133 (2015). http://doi.org/10.1016/j.tsf.2015.02.032
Abstract: A seriesof [TiN/TiAlN]nmultilayer coatingswith different bilayer numbers n=5, 10, 25, 50, and 100 were deposited on stainless steel substrate AISI 304 by a lateral rotating cathode arc technique in a flowing nitrogen atmosphere. The composition and microstructure of the coatings have been analyzed by using energy dispersive X-ray spectroscopy, X-ray diffraction (XRD), and conventional and high-resolution transmission electron microscopy (HRTEM). XRD analysis shows that the preferential orientation growth along the (111) direction is reduced in the multilayer coatings. TEM analysis reveals that the grain size of the coatings decreases with increasing bilayer number. HRTEMimaging of the multilayer coatings shows a high density misfit dislocation between the TiN and TiAlN layers. The cross-plane thermal conductivity of the coatings was measured by a pulsed photothermal reflectance technique. With increasing bilayer number, the multilayer coatings' thermal conductivity decreases gradually. This reduction of thermal conductivity can be ascribed to increased phonon scattering due to the disruption of columnar structure, reduced preferential orientation, decreased grain size of the coatings and present misfit dislocations at the interfaces.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.879
Times cited: 41
DOI: 10.1016/j.tsf.2015.02.032
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“Identification of a Robust and Durable FeN4CxCatalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand”. Nematollahi P, Barbiellini B, Bansil A, Lamoen D, Qingying J, Mukerjee S, Neyts EC, ACS catalysis , 7541 (2022). http://doi.org/10.1021/acscatal.2c01294
Abstract: Although recent studies have advanced the understanding of pyrolyzed
Fe−N−C materials as oxygen reduction reaction (ORR) catalysts, the atomic and
electronic structures of the active sites and their detailed reaction mechanisms still remain unknown. Here, based on first-principles density functional theory (DFT) computations, we discuss the electronic structures of three FeN4 catalytic centers with different local topologies of the surrounding C atoms with a focus on unraveling the mechanism of their ORR activity in acidic electrolytes. Our study brings back a forgotten, synthesized pyridinic Fe−N coordinate to the community’s attention, demonstrating that this catalyst can exhibit excellent activity for promoting direct four-electron ORR through the addition of a fifth ligand such as −NH2, −OH, and −SO4. We also identify sites with good stability properties through the combined use of our DFT calculations and Mössbauer spectroscopy data.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 12.9
DOI: 10.1021/acscatal.2c01294
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“Inactivation of SARS-CoV-2 and other enveloped and non-enveloped viruses with non-thermal plasma for hospital disinfection”. Sahun M, Privat-Maldonado A, Lin A, De Roeck N, Van de Heyden L, Hillen M, Michiels J, Steenackers G, Smits E, Ariën KK, Jorens PG, Delputte P, Bogaerts A, ACS Sustainable Chemistry and Engineering , 1 (2023). http://doi.org/10.1021/ACSSUSCHEMENG.2C07622
Abstract: As recently highlighted by the SARS-CoV-2 pandemic, viruses have become an increasing burden for health, global economy, and environment. The control of transmission by contact with contaminated materials represents a major challenge, particularly in hospital environments. However, the current disinfection methods in hospital settings suffer from numerous drawbacks. As a result, several medical supplies that cannot be properly disinfected are not reused, leading to severe shortages and increasing amounts of waste, thus prompting the search for alternative solutions. In this work, we report that non-thermal plasma (NTP) can effectively inactivate SARS-CoV-2 from non-porous and porous materials commonly found in healthcare facilities. We demonstrated that 5 min treatment with a dielectric barrier discharge NTP can inactivate 100% of SARS-CoV-2 (Wuhan and Omicron strains) from plastic material. Using porcine respiratory coronavirus (surrogate for SARS-CoV-2) and coxsackievirus B3 (highly resistant non-enveloped virus), we tested the NTP virucidal activity on hospital materials and obtained complete inactivation after 5 and 10 min, respectively. We hypothesize that the produced reactive species and local acidification contribute to the overall virucidal effect of NTP. Our results demonstrate the potential of dielectric barrier discharge NTPs for the rapid, efficient, and low-cost disinfection of healthcare materials.
Keywords: A1 Journal article; Engineering sciences. Technology; Center for Oncological Research (CORE); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 8.4
DOI: 10.1021/ACSSUSCHEMENG.2C07622
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“First-principle calculations on gate/dielectric interfaces : on the origin of work function shifts”. Pourtois G, Lauwers A, Kittl J, Pantisano L, Sorée B, De Gendt S, Magnus W, Heyns A, Maex K, Microelectronic engineering 80, 272 (2005). http://doi.org/10.1016/j.mee.2005.04.080
Abstract: The impact of interfacial chemistry occurring at dielectric/gate interface of P-MOS and N-MOS devices is reviewed through a quick literature survey. A specific emphasis is put on the way the bond polarization that occurs between a dielectric and a metal substrate impacts on the gate work function. First-principle simulations are then used to study the work function changes induced by dopant aggregation in nickel monosilicide metal gates. It is shown that the changes are a natural consequence of the variation of the interface polarization.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.806
Times cited: 31
DOI: 10.1016/j.mee.2005.04.080
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“Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations”. Ghorbanfekr H, Behler J, Peeters FM, Journal Of Physical Chemistry Letters 11, 7363 (2020). http://doi.org/10.1021/ACS.JPCLETT.0C01739
Abstract: Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 5.7
Times cited: 35
DOI: 10.1021/ACS.JPCLETT.0C01739
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“Clogging and unclogging of hydrocarbon-contaminated nanochannels”. Javdani Z, Hassani N, Faraji F, Zhou R, Sun C, Radha B, Neyts E, Peeters FM, Neek-Amal M, The journal of physical chemistry letters 13, 11454 (2022). http://doi.org/10.1021/ACS.JPCLETT.2C03016
Abstract: The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 5.7
DOI: 10.1021/ACS.JPCLETT.2C03016
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“Arresting aqueous swelling of layered graphene-oxide membranes with H3O+ and OH- ions”. Gogoi A, Neyts EC, Milošević, MV, Peeters FM, ACS applied materials and interfaces 14, 34946 (2022). http://doi.org/10.1021/ACSAMI.2C05926
Abstract: Over the past decade, graphene oxide (GO) has emerged as a promising membrane material with superior separation performance and intriguing mechanical/chemical stability. However, its practical implementation remains very challenging primarily because of its undesirable swelling in an aqueous environment. Here, we demonstrated that dissociation of water molecules into H3O+ and OH- ions inside the interlayer gallery of a layered GO membrane can strongly affect its stability and performance. We reveal that H3O+ and OH- ions form clusters inside the GO laminates that impede the permeance of water and salt ions through the membrane. Dynamics of those clusters is sensitive to an external ac electric field, which can be used to tailor the membrane performance. The presence of H3O+ and OH- ions also leads to increased stability of the hydrogen bond (H-bond) network among the water molecules and the GO layers, which further reduces water permeance through the membrane, while crucially imparting stability to the layered GO membrane against undesirable swelling. KEYWORDS: layered graphene-oxide membrane, aqueous stability, H3O+ and OH- ions, external electric field, molecular dynamics
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 9.5
Times cited: 9
DOI: 10.1021/ACSAMI.2C05926
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“Indentation of graphene nano-bubbles”. Faraji F, Neek-Amal M, Neyts EC, Peeters FM, Nanoscale 14, 5876 (2022). http://doi.org/10.1039/D2NR01207C
Abstract: Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.7
Times cited: 2
DOI: 10.1039/D2NR01207C
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“Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods”. Amini MN, Altantzis T, Lobato I, Grzelczak M, Sánchez-Iglesias A, Van Aert S, Liz-Marzán LM, Partoens B, Bals S, Neyts EC, Particle and particle systems characterization 35, 1800051 (2018). http://doi.org/10.1002/ppsc.201800051
Abstract: The presence of iodide ions during the growth of gold nanorods strongly affects the shape of the final products, which is proposed to be due to selective iodide adsorption on certain crystallographic facets. Therefore, a detailed structural and morphological characterization of the starting rods is crucial toward understanding this effect. Electron tomography is used to determine the crystallographic indices of the lateral facets of gold nanorods, as well as those present at the tips. Based on this information, density functional theory calculations are used to determine the surface and interface energies of the observed facets and provide insight into the relationship between the amount of iodide ions in the growth solution and the final morphology of anisotropic gold nanoparticles.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.474
Times cited: 6
DOI: 10.1002/ppsc.201800051
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“Breakdown of universal scaling for nanometer-sized bubbles in graphene”. Villarreal R, Lin P-C, Faraji F, Hassani N, Bana H, Zarkua Z, Nair MN, Tsai H-C, Auge M, Junge F, Hofsaess HC, De Gendt S, De Feyter S, Brems S, Ahlgren EH, Neyts EC, Covaci L, Peeters FM, Neek-Amal M, Pereira LMC, Nano Letters 21, 8103 (2021). http://doi.org/10.1021/ACS.NANOLETT.1C02470
Abstract: We report the formation of nanobubbles on graphene with a radius of the order of 1 nm, using ultralow energy implantation of noble gas ions (He, Ne, Ar) into graphene grown on a Pt(111) surface. We show that the universal scaling of the aspect ratio, which has previously been established for larger bubbles, breaks down when the bubble radius approaches 1 nm, resulting in much larger aspect ratios. Moreover, we observe that the bubble stability and aspect ratio depend on the substrate onto which the graphene is grown (bubbles are stable for Pt but not for Cu) and trapped element. We interpret these dependencies in terms of the atomic compressibility of the noble gas as well as of the adhesion energies between graphene, the substrate, and trapped atoms.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 12.712
Times cited: 24
DOI: 10.1021/ACS.NANOLETT.1C02470
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“Modeling the physicochemical properties of natural deep eutectic solvents : a review”. Kovács A, Billen P, Cornet I, Wijnants M, Neyts EC, Chemsuschem 13, 3789 (2020). http://doi.org/10.1002/CSSC.202000286
Abstract: Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions.
Keywords: A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE)
Impact Factor: 8.4
DOI: 10.1002/CSSC.202000286
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