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“Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity”. Tit N, Al Ezzi MM, Abdullah HM, Yusupov M, Kouser S, Bahlouli H, Yamani ZH, Materials chemistry and physics 186, 353 (2017). http://doi.org/10.1016/J.MATCHEMPHYS.2016.11.006
Abstract: The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.084
Times cited: 17
DOI: 10.1016/J.MATCHEMPHYS.2016.11.006
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“Structure and infrared spectroscopy of the C11 molecule”. Martin JML, François JP, Gijbels R, Almlöf J, Chemical physics letters 187, 367 (1991). http://doi.org/10.1016/0009-2614(91)80267-2
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 42
DOI: 10.1016/0009-2614(91)80267-2
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“Decorating carbon nanotubes with nickel nanoparticles”. Bittencourt C, Felten A, Ghijsen J, Pireaux J-J, Drube W, Erni R, Van Tendeloo G, Chemical physics letters 436, 368 (2007). http://doi.org/10.1016/j.cplett.2007.01.065
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 78
DOI: 10.1016/j.cplett.2007.01.065
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“The rotational partition function of the symmetric top and the effect of K doubling thereon”. Martin JML, François JP, Gijbels R, Chemical physics letters 187, 375 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 6
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“Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical”. Cai ZL, Martin JML, François JP, Gijbels R, Chemical physics letters 252, 398 (1996). http://doi.org/10.1016/0009-2614(96)00183-2
Abstract: The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 28
DOI: 10.1016/0009-2614(96)00183-2
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“Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules”. Martin JML, Taylor PR, François JP, Gijbels R, Chemical physics letters 226, 475 (1994). http://doi.org/10.1016/0009-2614(94)00758-6
Abstract: Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 46
DOI: 10.1016/0009-2614(94)00758-6
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“Sequence of orientational phase transitions in solid C60”. Michel KH, Chemical physics letters 193, 478 (1992). http://doi.org/10.1016/0009-2614(92)85835-X
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.897
Times cited: 14
DOI: 10.1016/0009-2614(92)85835-X
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“Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule”. Martin JML, Taylor PR, François JP, Gijbels R, Chemical physics letters 222, 517 (1994). http://doi.org/10.1016/0009-2614(94)00378-5
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 14
DOI: 10.1016/0009-2614(94)00378-5
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“Potential energy surface of B4 and the total atomization energies of B2, B3 and B4”. Martin JML, François JP, Gijbels R, Chemical physics letters 189, 529 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 50
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“Bulk production of multi-wall carbon nanotube bundles on sol-gel prepared catalyst”. Ning Y, Zhang X, Wang Y, Sun Y, Shen L, Yang X, Van Tendeloo G, Chemical physics letters 366, 555 (2002). http://doi.org/10.1016/S0009-2614(02)01647-0
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 41
DOI: 10.1016/S0009-2614(02)01647-0
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“Preparation and structural characterization of SnO2 and GeO2 methanol steam reforming thin film model catalysts by (HR)TEM”. Lorenz H, Zhao Q, Turner S, Lebedev OI, Van Tendeloo G, Klötzer B, Rameshan C, Penner S, Materials chemistry and physics 122, 623 (2010). http://doi.org/10.1016/j.matchemphys.2010.03.057
Abstract: Structure, morphology and composition of different tin oxide and germanium oxide thin film catalysts for the methanol steam reforming (MSR) reaction have been studied by a combination of (high-resolution) transmission electron microscopy, selected area electron diffraction, dark-field imaging and electron energy-loss spectroscopy. Deposition of the thin films on NaCl(0 0 1) cleavage faces has been carried out by thermal evaporation of the respective SnO2 and GeO2 powders in varying oxygen partial pressures and at different substrate temperatures. Preparation of tin oxide films in high oxygen pressures (10−1 Pa) exclusively resulted in SnO phases, at and above 473 K substrate temperature epitaxial growth of SnO on NaCl(0 0 1) leads to well-ordered films. For lower oxygen partial pressures (10−3 to 10−2 Pa), mixtures of SnO and β-Sn are obtained. Well-ordered SnO2 films, as verified by electron diffraction patterns and energy-loss spectra, are only obtained after post-oxidation of SnO films at temperatures T ≥ 673 K in 105 Pa O2. Preparation of GeOx films inevitably results in amorphous films with a composition close to GeO2, which cannot be crystallized by annealing treatments in oxygen or hydrogen at temperatures comparable to SnO/SnO2. Similarities and differences to neighbouring oxides relevant for selective MSR in the third group of the periodic system (In2O3 and Ga2O3) are also discussed with the aim of cross-correlation in formation of nanomaterials, and ultimately, also catalytic properties.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.084
Times cited: 15
DOI: 10.1016/j.matchemphys.2010.03.057
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“Size-dependent strain and surface energies of gold nanoclusters”. Ali S, Myasnichenko VS, Neyts EC, Physical chemistry, chemical physics 18, 792 (2016). http://doi.org/10.1039/c5cp06153a
Abstract: Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 37
DOI: 10.1039/c5cp06153a
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“Gold clusters on WO3 nanoneedles grown via AACVD : XPS and TEM studies”. Navío C, Vallejos S, Stoycheva T, Llobet E, Correig X, Snyders R, Blackman C, Umek P, Ke X, Van Tendeloo G, Bittencourt C;, Materials chemistry and physics 134, 809 (2012). http://doi.org/10.1016/j.matchemphys.2012.03.073
Abstract: We have prepared tungsten oxide films decorated with gold particles on Si substrates by aerosol assisted chemical vapor deposition (AACVD) and characterized them using scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). SEM shows that the films are composed of needle-like structures and TEM shows that both the needles and the gold particles are crystalline. XPS indicates the presence of oxygen vacancies, i.e. the films are WO3−x, and hence the deposited material is composed of semiconducting nanostructures and that the interaction between the gold particles and the WO3 needles surface is weak. The synthesis of semiconducting tungsten oxide nanostructures decorated with metal particles represents an important step towards the development of sensing devices with optimal properties.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.084
Times cited: 52
DOI: 10.1016/j.matchemphys.2012.03.073
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“A systematic study of various 2D materials in the light of defect formation and oxidation”. Dabral A, Lu AKA, Chiappe D, Houssa M, Pourtois G, Physical chemistry, chemical physics 21, 1089 (2019). http://doi.org/10.1039/C8CP05665J
Abstract: The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 1
DOI: 10.1039/C8CP05665J
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“Crystal field, orientational order, and lattice contraction in solid C60”. Lamoen D, Michel KH, The journal of chemical physics 101, 1435 (1994). http://doi.org/10.1063/1.467768
Abstract: A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.952
Times cited: 39
DOI: 10.1063/1.467768
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“The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene”. Ao ZM, Hernández-Nieves AD, Peeters FM, Li S, Physical chemistry, chemical physics 14, 1463 (2012). http://doi.org/10.1039/c1cp23153g
Abstract: Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 67
DOI: 10.1039/c1cp23153g
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“Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study”. Matsubara M, Saniz R, Partoens B, Lamoen D, Physical chemistry, chemical physics 19, 1945 (2017). http://doi.org/10.1039/C6CP06882K
Abstract: We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$_2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$_2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 19
DOI: 10.1039/C6CP06882K
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“Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study”. Neyts E, Bogaerts A, Physical chemistry, chemical physics 8, 2066 (2006). http://doi.org/10.1039/b517563a
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 7
DOI: 10.1039/b517563a
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“Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms”. Bafekry A, Stampfl C, Akgenc B, Ghergherehchi M, Physical Chemistry Chemical Physics 22, 2249 (2020). http://doi.org/10.1039/C9CP06031F
Abstract: In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
Times cited: 18
DOI: 10.1039/C9CP06031F
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“The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels”. Amini MN, Dixit H, Saniz R, Lamoen D, Partoens B, Physical chemistry, chemical physics 16, 2588 (2014). http://doi.org/10.1039/c3cp53926a
Abstract: ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 47
DOI: 10.1039/c3cp53926a
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“Combining experimental and modelling approaches to study the sources of reactive species induced in water by the COST RF plasma jet”. Gorbanev Y, Verlackt CCW, Tinck S, Tuenter E, Foubert K, Cos P, Bogaerts A, Physical chemistry, chemical physics 20, 2797 (2018). http://doi.org/10.1039/C7CP07616A
Abstract: The vast biomedical potential of cold atmospheric pressure plasmas (CAPs) is governed by the formation of reactive species. These biologically active species are formed upon the interaction of CAPs with the surroundings. In biological milieu, water plays an essential role. The development of biomedical CAPs thus requires understanding of the sources of the reactive species in aqueous media exposed to the plasma. This is especially important in case of the COST RF plasma jet, which is developed as a reference microplasma system. In this work, we investigated the formation of the OH radicals, H atoms and H2O2 in aqueous solutions exposed to the COST plasma jet. This was done by combining experimental and modelling approaches. The liquid phase species were analysed using UV-Vis spectroscopy and spin trapping with hydrogen isotopes and electron paramagnetic resonance (EPR) spectroscopy. The discrimination between the species formed from the liquid phase and the gas phase molecules was performed by EPR and 1H-NMR analyses of the liquid samples. The concentrations of the reactive species in the gas phase plasma were obtained using a zero-dimensional (0D) chemical kinetics computational model. A three-dimensional (3D) fluid dynamics model was developed to provide information on the induced humidity in the plasma effluent. The comparison of the experimentally obtained trends for the formation of the species as a function of the feed gas and effluent humidity with the modelling results suggest that all reactive species detected in our system are mostly formed in the gas phase plasma inside the COST jet, with minor amounts arising from the plasma effluent humidity.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 23
DOI: 10.1039/C7CP07616A
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“Nitrogenated, phosphorated and arsenicated monolayer holey graphenes”. Yagmurcukardes M, Horzum S, Torun E, Peeters FM, Senger RT, Physical chemistry, chemical physics 18, 3144 (2016). http://doi.org/10.1039/c5cp05538e
Abstract: Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 36
DOI: 10.1039/c5cp05538e
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“The role of hydrogen during Pt-Ga nanocatalyst formation”. Filez M, Redekop EA, Galvita VV, Poelman H, Meledina M, Turner S, Van Tendeloo G, Bell AT, Marin GB, Physical chemistry, chemical physics 18, 3234 (2016). http://doi.org/10.1039/c5cp07344h
Abstract: Hydrogen plays an essential role during the in situ assembly of tailored catalytic materials, and serves as key ingredient in multifarious chemical reactions promoted by these catalysts. Despite intensive debate for several decades, the existence and nature of hydrogen-involved mechanisms – such as hydrogen-spillover, surface migration – have not been unambiguously proven and elucidated up to date. Here, Pt-Ga alloy formation is used as a probe reaction to study the behavior and atomic transport of H and Ga, starting from Pt nanoparticles on hydrotalcite-derived Mg(Ga)(Al)Ox supports. In situ XANES spectroscopy, time-resolved TAP kinetic experiments, HAADF-STEM imaging and EDX mapping are combined to probe Pt, Ga and H in a series of H2 reduction experiments up to 650 degrees C. Mg(Ga)(Al)Ox by itself dissociates hydrogen, but these dissociated hydrogen species do not induce significant reduction of Ga3+ cations in the support. Only in the presence of Pt, partial reduction of Ga3+ into Gadelta+ is observed, suggesting that different reaction mechanisms dominate for Pt- and Mg(Ga)(Al)Ox-dissociated hydrogen species. This partial reduction of Ga3+ is made possible by Pt-dissociated H species which spillover onto non-reducible Mg(Al)Ox or partially reducible Mg(Ga)(Al)Ox and undergo long-range transport over the support surface. Moderately mobile Gadelta+Ox migrates towards Pt clusters, where Gadelta+ is only fully reduced to Ga0 on condition of immediate stabilization inside Pt-Ga alloyed nanoparticles.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.123
Times cited: 10
DOI: 10.1039/c5cp07344h
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“Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La1-xSrxCoO3-\delta perovskite composite electrodes”. Mefford JT, Kurilovich AA, Saunders J, Hardin WG, Abakumov AM, Forslund RP, Bonnefont A, Dai S, Johnston KP, Stevenson KJ, Physical chemistry, chemical physics 21, 3327 (2019). http://doi.org/10.1039/C8CP06268D
Abstract: Perovskite oxides are active room-temperature bifunctional oxygen electrocatalysts in alkaline media, capable of performing the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with lower combined overpotentials relative to their precious metal counterparts. However, their semiconducting nature necessitates the use of activated carbons as conductive supports to generate applicably relevant current densities. In efforts to advance the performance and theory of oxide electrocatalysts, the chemical and physical properties of the oxide material often take precedence over contributions from the conductive additive. In this work, we find that carbon plays an important synergistic role in improving the performance of La1-xSrxCoO3- (0 x 1) electrocatalysts through the activation of O-2 and spillover of radical oxygen intermediates, HO2- and O-2(-), which is further reduced through chemical decomposition of HO2- on the perovskite surface. Through a combination of thin-film rotating disk electrochemical characterization of the hydrogen peroxide intermediate reactions (hydrogen peroxide reduction reaction (HPRR), hydrogen peroxide oxidation reaction (HPOR)) and oxygen reduction reaction (ORR), surface chemical analysis, HR-TEM, and microkinetic modeling on La1-xSrxCoO3- (0 x 1)/carbon (with nitrogen and non-nitrogen doped carbons) composite electrocatalysts, we deconvolute the mechanistic aspects and contributions to reactivity of the oxide and carbon support.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.123
Times cited: 5
DOI: 10.1039/C8CP06268D
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“Adsorption of potassium and oxygen on graphite: a theoretical study”. Lamoen D, Persson BNJ, Journal Of Chemical Physics 108, 3332 (1998). http://doi.org/10.1063/1.475732
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 2.965
Times cited: 91
DOI: 10.1063/1.475732
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“First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers”. Martin JML, François JP, Gijbels R, The journal of chemical physics 97, 3530 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 22
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“An electric field tunable energy band gap at silicene/(0001) ZnS interfaces”. Houssa M, van den Broek B, Scalise E, Pourtois G, Afanas'ev VV, Stesmans A, Physical chemistry, chemical physics 15, 3702 (2013). http://doi.org/10.1039/c3cp50391g
Abstract: The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 74
DOI: 10.1039/c3cp50391g
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“Influence of water on the pillaring of montmorillonite with aminopropyltriethoxysilane”. Ahenach J, Cool P, Vansant EF, Lebedev O, van Landuyt J, Physical chemistry, chemical physics 1, 3703 (1999). http://doi.org/10.1039/a901888c
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 4.123
Times cited: 10
DOI: 10.1039/a901888c
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“Ab initio study of the structure, infrared spectra and heat of formation of C4”. Martin JML, François JP, Gijbels R, The journal of chemical physics 94, 3753 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 62
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“Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research?”.Gorbanev Y, Van der Paal J, Van Boxem W, Dewilde S, Bogaerts A, Physical chemistry, chemical physics 21, 4117 (2019). http://doi.org/10.1039/C8CP07550F
Abstract: Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 4
DOI: 10.1039/C8CP07550F
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