“Multi-scale X-ray imaging of the pigment discoloration processes triggered by chlorine compounds in the Upper Basilica of Saint Francis of Assisi”. Avranovich Clerici E, De Meyer S, Vanmeert F, Legrand S, Monico L, Miliani C, Janssens K, Molecules: a journal of synthetic chemistry and natural product chemistry 28, 6106 (2023). http://doi.org/10.3390/MOLECULES28166106
Abstract: In this paper, the chromatic alteration of various types of paints, present on mural painting fragments derived from the vaults of The Upper Basilica of Saint Francis of Assisi in Italy (12th-13th century), is studied using synchrotron radiation. Six painted mural fragments, several square centimeters in size, were available for analysis, originating from the ceiling paintings attributed to Cimabue and Giotto; they correspond to originally white, blue/green, and brown/yellow/orange areas showing discoloration. As well as collecting macroscopic X-ray fluorescence and diffraction maps from the entire fragments in the laboratory and at the SOLEIL synchrotron, corresponding paint cross-sections were also analyzed using microscopic X-ray fluorescence and powder diffraction mapping at the PETRA-III synchrotron. Numerous secondary products were observed on the painted surfaces, such as (a) copper tri-hydroxychloride in green/blue areas; (b) corderoite and calomel in vermillion red/cinnabar-rich paints; (c) plattnerite and/or scrutinyite assumed to be oxidation products of (hydro)cerussite (2PbCO(3)center dot Pb(OH)(2)) in the white areas, and (d) the calcium oxalates whewellite and weddellite. An extensive presence of chlorinated metal salts points to the central role of chlorine-containing compounds during the degradation of the 800-year-old paint, leading to, among other things, the formation of the rare mineral cumengeite (21PbCl(2)center dot 20Cu(OH) (2) center dot 6H(2)O).
Keywords: A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)
Impact Factor: 4.6
DOI: 10.3390/MOLECULES28166106
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“Magnetic Ordering in the Layered Cr(II) Oxide Arsenides Sr2CrO2Cr2As2and Ba2CrO2Cr2As2”. Xu X, Jones MA, Cassidy SJ, Manuel P, Orlandi F, Batuk M, Hadermann J, Clarke SJ, Inorganic Chemistry 59, 15898 (2020). http://doi.org/10.1021/acs.inorgchem.0c02415
Abstract: Sr2CrO2Cr2As2 and Ba2CrO2Cr2As2 with Cr2+ ions in CrO2 sheets and in CrAs layers crystallize with the Sr2Mn3Sb2O2 structure (space group I4/mmm, Z = 2) and lattice parameters a = 4.00800(2) Å, c = 18.8214(1) Å (Sr2CrO2Cr2As2) and a = 4.05506(2) Å, c = 20.5637(1) Å (Ba2CrO2Cr2As2) at room temperature. Powder neutron diffraction reveals checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the arsenide layers below TN1Sr, of 600(10) K (Sr2CrO2Cr2As2) and TN1Ba 465(5) K (Ba2CrO2Cr2As2) with the moments initially directed perpendicular to the layers in both compounds. Checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the oxide layer below 230(5) K for Ba2CrO2Cr2As2 occurs with these moments also perpendicular to the layers, consistent with the orientation preferences of d4 moments in the two layers. In contrast, below 330(5) K in Sr2CrO2Cr2As2, the oxide layer Cr2+ moments are initially oriented in the CrO2 plane; but on further cooling, these moments rotate to become perpendicular to the CrO2 planes, while the moments in the arsenide layers rotate by 90° with the moments on the two sublattices remaining orthogonal throughout [behavior recently reported independently by Liu et al. [Liu et al. Phys. Rev. B 2018, 98, 134416]]. In Sr2CrO2Cr2As2, electron diffraction and high resolution powder X-ray diffraction data show no evidence for a structural distortion that would allow the two Cr2+ sublattices to couple, but high resolution neutron powder diffraction data suggest a small incommensurability between the magnetic structure and the crystal structure, which may account for the coupling of the two sublattices and the observed spin reorientation. The saturation values of the Cr2+ moments in the CrO2 layers (3.34(1) μB (for Sr2CrO2Cr2As2) and 3.30(1) μB (for Ba2CrO2Cr2As2)) are larger than those in the CrAs layers (2.68(1) μB for Sr2CrO2Cr2As2 and 2.298(8) μB for Ba2CrO2Cr2As2) reflecting greater covalency in the arsenide layers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.6
DOI: 10.1021/acs.inorgchem.0c02415
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“Ambient and high pressure CuNiSb₂, : metal-ordered and metal-disordered NiAs-type derivative pnictides”. Skaggs CM, Kang C-J, Perez CJ, Hadermann J, Emge TJ, Frank CE, Pak C, Lapidus SH, Walker D, Kotliar G, Kauzlarich SM, Tan X, Greenblatt M, Inorganic Chemistry 59, 14058 (2020). http://doi.org/10.1021/ACS.INORGCHEM.0C01848
Abstract: The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P (3) over bar m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6(3)/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 degrees C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P (3) over bar m1 space group, corroborated by transmission electron microscopy.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.6
DOI: 10.1021/ACS.INORGCHEM.0C01848
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“Chemistry, local molybdenum clustering, and electrochemistry in the Li2+xMo1-xO3 solid solutions”. Savina AA, Saiutina VV, Morozov AV, Boev AO, Aksyonov DA, Dejoie C, Batuk M, Bals S, Hadermann J, Abakumov AM, Inorganic chemistry 61, 5637 (2022). http://doi.org/10.1021/ACS.INORGCHEM.2C00420
Abstract: A broad range of cationic nonstoichiometry has been demonstratedfor the Li-rich layered rock-salt-type oxide Li2MoO3, which has generally been considered as a phase with a well-defined chemical composition. Li2+xMo1-xO3(-0.037 <= x <= 0.124) solid solutions were synthesized via hydrogen reduction ofLi2MoO4in the temperature range of 650-1100 degrees C, withxdecreasing with theincrease of the reduction temperature. The solid solutions adopt a monoclinicallydistorted O3-type layered average structure and demonstrate a robust localordering of the Li cations and Mo3triangular clusters within the mixed Li/Mocationic layers. The local structure was scrutinized in detail by electron diffractionand aberration-corrected scanning transmission electron microcopy (STEM),resulting in an ordering model comprising a uniform distribution of the Mo3clusters compatible with local electroneutrality and chemical composition. The geometry of the triangular clusters with their oxygenenvironment (Mo3O13groups) has been directly visualized using differential phase contrast STEM imaging. The established localstructure was used as input for density functional theory (DFT)-based calculations; they support the proposed atomic arrangementand provide a plausible explanation for the staircase galvanostatic charge profiles upon electrochemical Li+extraction fromLi2+xMo1-xO3in Li cells. According to DFT, all electrochemical capacity in Li2+xMo1-xO3solely originates from the cationic Moredox process, which proceeds via oxidation of the Mo3triangular clusters into bent Mo3chains where the electronic capacity of the clusters depends on the initial chemical composition and Mo oxidation state defining the width of the first charge low-voltageplateau. Further oxidation at the high-voltage plateau proceeds through decomposition of the Mo3chains into Mo2dimers and further into individual Mo6+cations
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.6
Times cited: 3
DOI: 10.1021/ACS.INORGCHEM.2C00420
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“Structures and magnetic ordering in layered Cr oxide arsenides Sr₂CrO₂Cr₂OAs₂, and Sr₂CrO₃CrAs”. Sheath BC, Xu X, Manuel P, Hadermann J, Batuk M, O'Sullivan J, Bonilla RS, Clarke SJ, Inorganic chemistry 61, 10 (2022). http://doi.org/10.1021/ACS.INORGCHEM.2C01773
Abstract: Two novel chromium oxide arsenide materials have been synthesized, Sr2CrO2Cr2OAs2 (i.e., Sr2Cr3As2O3) and Sr2CrO3CrAs (i.e., Sr2Cr2AsO3), both of which contain chromium ions in two distinct layers. Sr2CrO2Cr2OAs2 was targeted following electron microscopy measurements on a related phase. It crystallizes in the space group P4/mmm and accommodates distorted CrO4As2 octahedra containing Cr2+ and distorted CrO(2)As(4 )octahedra containing Cr3+. In contrast, Sr2CrO3CrAs incorporates Cr3+ in CrO5 square-pyramidal coordination in [Sr2CrO3](+) layers and Cr2+ ions in CrAs(4 )tetrahedra in [CrAs](-) layers and crystallizes in the space group P4/nmm. Powder neutron diffraction data reveal antiferromagnetic ordering in both compounds. In Sr2CrO3CrAs the Cr2+ moments in the [CrAs](-) layers exhibit long-range ordering, while the Cr3+ moments in the [Sr2CrO3](+) layers only exhibit short-range ordering. However, in Sr2CrO2Cr2OAs2, both the Cr(2+ )moments in the CrO4As2 environments and the Cr3+ moments in the CrO2As4 polyhedra are long-range-ordered below 530(10) K. Above this temperature, only the Cr3+ moments are ordered with a Neel temperature slightly in excess of 600 K. A subtle structural change is evident in Sr2CrO2Cr2OAs2 below the magnetic ordering transitions.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.6
DOI: 10.1021/ACS.INORGCHEM.2C01773
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“The “Historical Materials BAG&rdquo, : a new facilitated access to synchrotron X-ray diffraction analyses for cultural heritage materials at the European Synchrotron Radiation Facility”. Cotte M, Gonzalez V, Vanmeert F, Monico L, Dejoie C, Burghammer M, Huder L, de Nolf W, Fisher S, Fazlic I, Chauffeton C, Wallez G, Jimenez N, Albert-Tortosa F, Salvado N, Possenti E, Colombo C, Ghirardello M, Comelli D, Avranovich Clerici E, Vivani R, Romani A, Costantino C, Janssens K, Taniguchi Y, McCarthy J, Reichert H, Susini J, Molecules: a journal of synthetic chemistry and natural product chemistry 27, 1997 (2022). http://doi.org/10.3390/MOLECULES27061997
Abstract: The European Synchrotron Radiation Facility (ESRF) has recently commissioned the new Extremely Brilliant Source (EBS). The gain in brightness as well as the continuous development of beamline instruments boosts the beamline performances, in particular in terms of accelerated data acquisition. This has motivated the development of new access modes as an alternative to standard proposals for access to beamtime, in particular via the “block allocation group” (BAG) mode. Here, we present the recently implemented “historical materials BAG”: a community proposal giving to 10 European institutes the opportunity for guaranteed beamtime at two X-ray powder diffraction (XRPD) beamlines-ID13, for 2D high lateral resolution XRPD mapping, and ID22 for high angular resolution XRPD bulk analyses-with a particular focus on applications to cultural heritage. The capabilities offered by these instruments, the specific hardware and software developments to facilitate and speed-up data acquisition and data processing are detailed, and the first results from this new access are illustrated with recent applications to pigments, paintings, ceramics and wood.
Keywords: A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)
Impact Factor: 4.6
DOI: 10.3390/MOLECULES27061997
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“Dual improvement of beta-MnO₂, oxygen evolution electrocatalysts via combined substrate control and surface engineering”. Bigiani L, Gasparotto A, Maccato C, Sada C, Verbeeck J, Andreu T, Morante JR, Barreca D, Chemcatchem , 1 (2020). http://doi.org/10.1002/CCTC.202000999
Abstract: The development of catalysts with high intrinsic activity towards the oxygen evolution reaction (OER) plays a critical role in sustainable energy conversion and storage. Herein, we report on the development of efficient (photo)electrocatalysts based on functionalized MnO(2)systems. Specifically,beta-MnO(2)nanostructures grown by plasma enhanced-chemical vapor deposition on fluorine-doped tin oxide (FTO) or Ni foams were decorated with Co(3)O(4)or Fe(2)O(3)nanoparticles by radio frequency sputtering. Upon functionalization, FTO-supported materials yielded a performance increase with respect to bare MnO2, with current densities at 1.65 Vvs. the reversible hydrogen electrode (RHE) up to 3.0 and 3.5 mA/cm(2)in the dark and under simulated sunlight, respectively. On the other hand, the use of highly porous and conductive Ni foam substrates enabled to maximize cooperative interfacial effects between catalyst components. The best performing Fe2O3/MnO(2)system provided a current density of 17.9 mA/cm(2)at 1.65 Vvs. RHE, an overpotential as low as 390 mV, and a Tafel slope of 69 mV/decade under dark conditions, comparing favorably with IrO(2)and RuO(2)benchmarks. Overall, the control of beta-MnO2/substrate interactions and the simultaneous surface property engineering pave the way to an efficient energy generation from abundant natural resources.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.5
Times cited: 5
DOI: 10.1002/CCTC.202000999
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“Pd/Lewis acid synergy in macroporous Pd@Na-ZSM-5 for enhancing selective conversion of biomass”. Liu J-W, Wu S-M, Wang L-Y, Tian G, Qin Y, Wu J-X, Zhao X-F, Zhang Y-X, Chang G-G, Wu L, Zhang Y-X, Li Z-F, Guo C-Y, Janiak C, Lenaerts S, Yang X-Y, Chemcatchem , 1 (2020). http://doi.org/10.1002/CCTC.202000868
Abstract: Pd nanometal particles encapsulated in macroporous Na-ZSM-5 with only Lewis acid sites have been successfully synthesized by a steam-thermal approach. The synergistic effect of Pd and Lewis acid sites have been investigated for significant enhancement of the catalytic selectivity towards furfural alcohol in furfural hydroconversion.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 4.5
Times cited: 1
DOI: 10.1002/CCTC.202000868
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“Modified chitosan coated mesoporous strontium hydroxyapatite nanorods as drug carriers”. Filippousi M, Siafaka PI, Amanatiadou EP, Nanaki SG, Nerantzaki M, Bikiaris DN, Vizirianakis IS, Van Tendeloo G, Journal of materials chemistry B : materials for biology and medicine 3, 5991 (2015). http://doi.org/10.1039/c5tb00827a
Abstract: Mesoporous strontium hydroxyapatite (SrHAp) nanorods (NRs) have been successfully synthesized using a simple and efficient chemical route, i.e. the hydrothermal method. Structural and morphological characterization of the as-synthesized SrHAp NRs have been performed by transmission electron microscopy (TEM) and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM). TEM and HAADF-STEM measurements of the NRs reveal the coexistence of longer and shorter particles with the length ranging from 50 nm to 400 nm and a diameter of about 20-40 nm. Electron tomography measurements of the NRs allow us to better visualize the mesopores and their facets. Two model drugs, hydrophobic risperidone and hydrophilic pramipexole, were loaded into the SrHAp NRs. These nanorods were coated using a modified chitosan (CS) with poly(2-hydroxyethyl methacrylate) (PHEMA), in order to encapsulate the drug-loaded SrHAp nanoparticles and reduce the cytotoxicity of the loaded materials. The drug release from neat and encapsulated SrHAp NRs mainly depends on the drug hydrophilicity. Importantly, although neat SrHAp nanorods exhibit some cytotoxicity against Caco-2 cells, the Cs-g-PHEMA-SrHAp drug-loaded nanorods show an acceptable cytocompatibility.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.543
Times cited: 24
DOI: 10.1039/c5tb00827a
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“Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies”. Huygh S, Neyts EC, The journal of physical chemistry: C : nanomaterials and interfaces 119, 4908 (2015). http://doi.org/10.1021/jp5127249
Abstract: The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 13
DOI: 10.1021/jp5127249
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“Atomic layer deposition of Ruthenium on Ruthenium surfaces : a theoretical study”. Quan Manh P, Pourtois G, Swerts J, Pierloot K, Delabie A, The journal of physical chemistry: C : nanomaterials and interfaces 119, 6592 (2015). http://doi.org/10.1021/jp5125958
Abstract: Atomic, layer deposition,(ALD of ruthenium using two ruthenium precursors, i.e., Ru(C5H5)(2) (RuCp2) and Ru(C5H5)(C4H4N) (RuCpPy), is studied using density functional theory. By investigating the reaction mechanisms On bare ruthenium surfaces, i.e., (001), (101), and (100), and H-terminated surfaces, an atomistic insight in the Ru ALD is provided. The calculated results show that on the Ru surfaces both RuCp2 and RuCpPy an undergo dehydrogenation and ligand dissociation reactions. RuCpPy is more reactive than RuCp2. By forming a, strong, bond between N of Py and Ru of the surface, RuCpPy can easily chemisorb on the surfaces. The reactions of RuCp2,On the Surfaces are less favorable the adsorption is not strong enough This could be a,factor contributing to the higher growth-per-cycle of Ru using RuCpPy, as observed experimentally. By Studying, the adsorption on H-terminated Ru surfaces, We showed that H Can prevent the adsorption of the precursors, thus inhibiting the growth of Ru. Our calculations indicate that the H content on the surface can have an impact on the growth-per-cycle. Finally, our simulations also demonstrate large impacts of the surface structure on the reaction mechanisms. Of the three surfaces, the (100) surface, which is the less stable and has a zigzag surface structure, is also the most reactive one.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 10
DOI: 10.1021/jp5125958
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“Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping”. Kato T, Neyts EC, Abiko Y, Akama T, Hatakeyama R, Kaneko T, The journal of physical chemistry: C : nanomaterials and interfaces 119, 11903 (2015). http://doi.org/10.1021/acs.jpcc.5b00300
Abstract: A method has been developed for damage-free cesium (Cs) encapsulation within single-walled carbon nanotubes (SWNTs) with fine position selectivity. Precise energy tuning of Cs-ion irradiation revealed that there is a clear energy window (2060 eV) for the efficient encapsulation of Cs through the hexagonal network of SWNT sidewalls without causing significant damage. This minimum energy threshold of Cs-ion encapsulation (∼20 eV) matches well with the value obtained by ab initio simulation (∼22 eV). Furthermore, position-selective Cs encapsulation was carried out, resulting in the successful formation of pn-junction SWNT thin films with excellent environmental stability.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 3
DOI: 10.1021/acs.jpcc.5b00300
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“The Dominant Pathways for the Conversion of Methane into Oxygenates and Syngas in an Atmospheric Pressure Dielectric Barrier Discharge”. De Bie C, van Dijk J, Bogaerts A, The journal of physical chemistry: C : nanomaterials and interfaces 119, 22331 (2015). http://doi.org/10.1021/acs.jpcc.5b06515
Abstract: A one-dimensional fluid model for a dielectric barrier discharge in CH4/O2 and CH4/CO2 gas mixtures is developed. The model describes the gas-phase chemistry for partial oxidation and for dry reforming of methane. The spatially averaged densities of the various plasma species are presented as a function of time and initial gas mixing ratio. Besides, the conversion of the inlet gases and the selectivities of the reaction products are calculated. Syngas, higher hydrocarbons, and higher oxygenates are typically found to be important reaction products. Furthermore, the main underlying reaction pathways for the formation of syngas, methanol, formaldehyde, and other higher oxygenates are determined.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 46
DOI: 10.1021/acs.jpcc.5b06515
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“Scanning tunneling microscopy and density functional theory study on zinc(II)-phthalocyanine tetrasulfonic acid on bilayer epitaxial graphene on silicon carbide(0001)”. Nicholls D, Li RR, Ware B, Pansegrau C, Çakir D, Hoffmann MR, Oncel N, The journal of physical chemistry: C : nanomaterials and interfaces 119, 9845 (2015). http://doi.org/10.1021/acs.jpcc.5b00864
Abstract: Zinc(II)-phthalocyanine tetrasulfonic acid (Zn-PcS) molecules physisorbed on bilayer epitaxial graphene on silicon carbide (SiC(0001)) were studied by using scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT). Two different methods were used to deposit Zn-PcS molecules and regardless of the method being used, the surface coverage stayed very low indicating the weakness of surface-molecule interaction. STS measurements revealed that derivative of tunneling current with respect to voltage (dI/dV) measured on Zn-PcS molecules did not exhibit the characteristic dip observed on dI/dV curves of pristine bilayer epitaxial graphene. DFT calculations show that the energy of the lowest unoccupied molecular orbital (LUMO) of the Zn-PcS molecule is below the Dirac point of graphene which enhances local density of states (LDOS). We attribute the disappearance of the dip in the dI/dV curves measured on the Zn-PcS/bilayer system to the LUMO of Zn-PcS. Charge density calculations along Zn-PcS/graphene interface reveal that there is a small charge transfer from graphene to the molecule. Calculated adsorption energy (3.13 eV) of the molecule is notably low and is consistent with the observed low surface coverage at room temperature.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 3
DOI: 10.1021/acs.jpcc.5b00864
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“Structural transitions in monolayer MOS2 by lithium adsorption”. Esfahani, Leenaerts O, Sahin H, Partoens B, Peeters FM, The journal of physical chemistry: C : nanomaterials and interfaces 119, 10602 (2015). http://doi.org/10.1021/jp510083w
Abstract: Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 96
DOI: 10.1021/jp510083w
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“CO2 conversion in a microwave plasma reactor in the presence of N2 : elucidating the role of vibrational levels”. Heijkers S, Snoeckx R, Kozák T, Silva T, Godfroid T, Britun N, Snyders R, Bogaerts A, The journal of physical chemistry: C : nanomaterials and interfaces 119, 12815 (2015). http://doi.org/10.1021/acs.jpcc.5b01466
Abstract: A chemical kinetics model is developed for a CO2/N2 microwave plasma, focusing especially on the vibrational levels of both CO2 and N2. The model is used to calculate the CO2 and N2 conversion as well as the energy efficiency of CO2 conversion for different power densities and for N2 fractions in the CO2/N2 gas mixture ranging from 0 to 90%. The calculation results are compared with measurements, and agreements within 23% and 33% are generally found for the CO2 conversion and N2 conversion, respectively. To explain the observed trends, the destruction and formation processes of both CO2 and N2 are analyzed, as well as the vibrational distribution functions of both CO2 and N2. The results indicate that N2 contributes in populating the lower asymmetric levels of CO2, leading to a higher absolute CO2 conversion upon increasing N2 fraction. However, the effective CO2 conversion drops because there is less CO2 initially present in the gas mixture; thus, the energy efficiency also drops with rising N2 fraction.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 56
DOI: 10.1021/acs.jpcc.5b01466
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“Tuning carrier confinement in the MoS2/WS2 lateral heterostructure”. Kang J, Sahin H, Peeters FM, The journal of physical chemistry: C : nanomaterials and interfaces 119, 9580 (2015). http://doi.org/10.1021/acs.jpcc.5b00814
Abstract: To determine and control the spatial confinement of charge carriers is of importance for nanoscale optoelectronic device applications. Using first-principles calculations, we investigate the tunability of band alignment and Charge localization in lateral and combined lateral vertical heterostructures of MoS2 and WS2. First, we Show that a type-II to type-I band alignment transition takes place when tensile strain is applied on the WS2 region. This band alignment transition is a result of the different response of the band edge states with strain and is caused by their different wave function characters. Then we show that the presence of the grain boundary introduces localized in-gap states. The boundary at the armchair interface significantly modifies the charge distribution of the valence band maximum (VBM) state, whereas in a heterostructure with tilt grain domains both conducation band maximum (CBM) and VBM are found to be localized around the grain boundary. We also found that the thickness of the constituents in a lateral heterostructure also determines how the electrons and holes are confined. Creating combined lateral vertical heterostructures of MOS2/WS2 provides another way cif tuning the charge confinement. These results provide possible ways to tune the carrier confinement in MoS2/WS2 heterostructures, which are interesting for its practical: applications in the future.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 73
DOI: 10.1021/acs.jpcc.5b00814
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“Vacancy formation and oxidation characteristics of single layer TiS3”. Iyikanat F, Sahin H, Senger RT, Peeters FM, The journal of physical chemistry: C : nanomaterials and interfaces 119, 10709 (2015). http://doi.org/10.1021/acs.jpcc.5b01562
Abstract: The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 mu(B). The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O-2, and O-3. While O-2 has the lowest binding energy with 0.05-0.07 eV, O-3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O-2 and O-3 molecules.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 51
DOI: 10.1021/acs.jpcc.5b01562
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“Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides”. Alyörük MM, Aierken Y, Çakır D, Peeters FM, Sevik C, The journal of physical chemistry: C : nanomaterials and interfaces 119, 23231 (2015). http://doi.org/10.1021/acs.jpcc.5b06428
Abstract: Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 134
DOI: 10.1021/acs.jpcc.5b06428
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“Chemical structure of nitrogen-doped graphene with single platinum atoms and atomic clusters as a platform for the PEMFC electrode”. Stambula S, Gauquelin N, Bugnet M, Gorantla S, Turner S, Sun S, Liu J, Zhang G, Sun X, Botton GA, The journal of physical chemistry: C : nanomaterials and interfaces 118, 3890 (2014). http://doi.org/10.1021/jp408979h
Abstract: A platform for producing stabilized Pt atoms and clusters through the combination of an N-doped graphene support and atomic layer deposition (ALD) for the Pt catalysts was investigated using transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM). It was determined, using imaging and spectroscopy techniques, that a wide range of N-dopant types entered the graphene lattice through covalent bonds without largely damaging its structure. Additionally and most notably, Pt atoms and atomic clusters formed in the absence of nanoparticles. This work provides a new strategy for experimentally producing stable atomic and subnanometer cluster catalysts, which can greatly assist the proton exchange membrane fuel cell (PEMFC) development by producing the ultimate surface area to volume ratio catalyst.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 57
DOI: 10.1021/jp408979h
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“Effect of binder content in Cu-In-Se precursor ink on the physical and electrical properties of printed CuInSe2 solar cells”. Buffière M, Zaghi AE, Lenaers N, Batuk M, Khelifi S, Drijkoningen J, Hamon J, Stesmans A, Kepa J, Afanas’ev VV, Hadermann J, D’Haen J, Manca J, Vleugels J, Meuris M, Poortmans J;, The journal of physical chemistry: C : nanomaterials and interfaces 118, 27201 (2014). http://doi.org/10.1021/jp507209h
Abstract: Printed chalcopyrite thin films have attracted considerable attention in recent years due to their potential in the high-throughput production of photovoltaic devices. To improve the homogeneity of printed CuInSe2 (CISe) layers, chemical additives such as binder can be added to the precursor ink. In this contribution, we investigate the influence of the dicyandiamide (DCDA) content, used as a binder in the precursor ink, on the physical and electrical properties of printed CISe solar cells. It is shown that the use of the binder leads to a dense absorber, composed of large CISe grains close to the surface, while the bulk of the layer consists of CISe crystallites embedded in a CuxS particle based matrix, resulting from the limited sintering of the precursor in this region. The expected additional carbon contamination of the CISe layer due to the addition of the binder appears to be limited, and the optical properties of the CISe layer are similar to the reference sample without additive. The electrical characterization of the corresponding CISe/CdS solar cells shows a degradation of the efficiency of the devices, due to a modification in the predominant recombination mechanisms and a limitation of the space charge region width when using the binder; both effects could be explained by the inhomogeneity of the bulk of the CISe absorber and high defect density at the CISe/CuxS-based matrix interface.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 4
DOI: 10.1021/jp507209h
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“Fluorinesilicon surface reactions during cryogenic and near room temperature etching”. Tinck S, Neyts EC, Bogaerts A, The journal of physical chemistry: C : nanomaterials and interfaces 118, 30315 (2014). http://doi.org/10.1021/jp5108872
Abstract: Cyrogenic etching of silicon is envisaged to enable better control over plasma processing in the microelectronics industry, albeit little is known about the fundamental differences compared to the room temperature process. We here present molecular dynamics simulations carried out to obtain sticking probabilities, thermal desorption rates, surface diffusion speeds, and sputter yields of F, F2, Si, SiF, SiF2, SiF3, SiF4, and the corresponding ions on Si(100) and on SiF13 surfaces, both at cryogenic and near room temperature. The different surface behavior during conventional etching and cryoetching is discussed. F2 is found to be relatively reactive compared to other species like SiF03. Thermal desorption occurs at a significantly lower rate under cryogenic conditions, which results in an accumulation of physisorbed species. Moreover, ion incorporation is often observed for ions with energies of 30400 eV, which results in a relatively low net sputter yield. The obtained results suggest that the actual etching of Si, under both cryogenic and near room temperature conditions, is based on the complete conversion of the Si surface to physisorbed SiF4, followed by subsequent sputtering of these molecules, instead of direct sputtering of the SiF03 surface.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 11
DOI: 10.1021/jp5108872
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“Nonlinear optical properties of Ag nanoclusters and nanoparticles dispersed in a glass host”. Mai HH, Kaydashev VE, Tikhomirov VK, Janssens E, Shestakov MV, Meledina M, Turner S, Van Tendeloo G, Moshchalkov VV, Lievens P, The journal of physical chemistry: C : nanomaterials and interfaces 118, 15995 (2014). http://doi.org/10.1021/jp502294u
Abstract: The nonlinear absorption of Ag atomic clusters and nanoparticles dispersed in a transparent oxyfluoride glass host has been studied. The as-prepared glass, containing 0.15 atom % Ag, shows an absorption band in the UV/violet attributed to the presence of amorphous Ag atomic nanoclusters with an average size of 1.2 nm. Upon heat treatment the Ag nanoclusters coalesce into larger nanoparticles that show a surface plasmon absorption band in the visible. Open aperture z-scan experiments using 480 nm nanosecond laser pulses demonstrated nonsaturated and saturated nonlinear absorption with large nonlinear absorption indices for the Ag nanoclusters and nanoparticles, respectively. These properties are promising, e.g., for applications in optical limiting and objects contrast enhancement.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 43
DOI: 10.1021/jp502294u
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“Plasmon mapping in Au@Ag nanocube assemblies”. Goris B, Guzzinati G, Fernández-López C, Pérez-Juste J, Liz-Marzán LM, Trügler A, Hohenester U, Verbeeck J, Bals S, Van Tendeloo G, The journal of physical chemistry: C : nanomaterials and interfaces 118, 15356 (2014). http://doi.org/10.1021/jp502584t
Abstract: Surface plasmon modes in metallic nanostructures largely determine their optoelectronic properties. Such plasmon modes can be manipulated by changing the morphology of the nanoparticles or by bringing plasmonic nanoparticle building blocks close to each other within organized assemblies. We report the EELS mapping of such plasmon modes in pure Ag nanocubes, Au@Ag coreshell nanocubes, and arrays of Au@Ag nanocubes. We show that these arrays enable the creation of interesting plasmonic structures starting from elementary building blocks. Special attention will be dedicated to the plasmon modes in a triangular array formed by three nanocubes. Because of hybridization, a combination of such nanotriangles is shown to provide an antenna effect, resulting in strong electrical field enhancement at the narrow gap between the nanotriangles.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 41
DOI: 10.1021/jp502584t
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“Pressure-Collapsed Amorphous Mg(BH4)(2): An Ultradense Complex Hydride Showing a Reversible Transition to the Porous Framework”. Ban V, Soloninin AV, Skripov AV, Hadermann J, Abakumov A, Filinchuk Y, The journal of physical chemistry: C : nanomaterials and interfaces 118, 23402 (2014). http://doi.org/10.1021/jp507286m
Abstract: Hydrogen-storage properties of complex hydrides depend of their form, such as a polymorphic form or an eutectic mixture. This Paper reports on an easy and reproducible way to synthesize a new stable form of magnesium borohydride by pressure-induced collapse of the porous gamma-Mg(BH4)(2). This amorphous complex hydride was investigated by temperature-programmed synchrotron X-ray diffraction (SXRD), transmission electron microscopy (TEM), thermogravimetric analysis, differential scanning calorimetry analysis, and Raman spectroscopy, and the dynamics of the BH4 reorientation was studied by spinlattice relaxation NMR spectroscopy. No long-range order is observed in the lattice region by Raman spectroscopy, while the internal vibration modes of the BH4 groups are the same as in the crystalline state. A hump at 4.9 angstrom in the SXRD pattern suggests the presence of nearly linear MgBH4 Mg fragments constituting all the known crystalline polymorphs of Mg(BH4)(2), which are essentially frameworks built of tetrahedral Mg nodes and linear BH4 linkers. TEM shows that the pressure-collapsed phase is amorphous down to the nanoscale, but surprisingly, SXRD reveals a transition at similar to 90 degrees C from the dense amorphous state (density of 0.98 g/cm(3)) back to the porous ? phase having only 0.55 g/cm(3) crystal density. The crystallization is slightly exothermic, with the enthalpy of -4.3 kJ/mol. The volumetric hydrogen density of the amorphous form is 145 g/L, one of the highest among hydrides. Remarkably, this form of Mg(BH4)2 has different reactivity compared to the crystalline forms. The parameters of the reorientational motion of BH4 groups in the amorphous Mg(BH4)(2) found from NMR measurements differ significantly from those in the known crystalline forms. The behavior of the nuclear spinlattice relaxation rates can be described in terms of a Gaussian distribution of the activation energies centered on 234 +/- 9 meV with the dispersion of 100 +/- 10 meV.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 23
DOI: 10.1021/jp507286m
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“Surfactant effects on the structural and magnetic properties of iron oxide nanoparticles”. Filippousi M, Angelakeris M, Katsikini M, Paloura E, Efthimiopoulos I, Wang Y, Zamboulis D, Van Tendeloo G, The journal of physical chemistry: C : nanomaterials and interfaces 118, 16209 (2014). http://doi.org/10.1021/jp5037266
Abstract: Iron oxide nanoparticles were prepared using the simplest and most efficient chemical route, the coprecipitation, in the absence and the presence of three different and widely used surfactants. The purpose of this study is to investigate the possible influence of the different surfactants on the structure and therefore on the magnetic properties of the iron oxide nanoparticles. Thus, different techniques were employed in order to elucidate the composition and structure of the magnetic iron oxide nanoparticles. By combining transmission electron microscopy with X-ray powder diffraction and X-ray absorption fine structure measurements, we were able to determine and confirm the crystal structure of the constituent iron oxides. The magnetic properties were investigated by measuring the hysteresis loops where the surfactant influence on their collective magnetic behavior and subsequent AC magnetic hyperthermia response is apparent. The results indicate that the produced iron oxide nanoparticles may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field, which is sufficient to provoke damage to the cancer cells.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 47
DOI: 10.1021/jp5037266
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“Synthesis and characterization of photoreactive TiO2carbon nanosheet composites”. Kurttepeli M, Deng S, Verbruggen SW, Guzzinati G, Cott DJ, Lenaerts S, Verbeeck J, Van Tendeloo G, Detavernier C, Bals S, The journal of physical chemistry: C : nanomaterials and interfaces 118, 21031 (2014). http://doi.org/10.1021/jp5067499
Abstract: We report the atomic layer deposition of titanium dioxide on carbon nanosheet templates and investigate the effects of postdeposition annealing in a helium environment using different characterization techniques. The crystallization of the titanium dioxide coating upon annealing is observed using in situ X-ray diffraction. The (micro)structural characterization of the films is carried out by scanning electron microscopy and advanced transmission electron microscopy techniques. Our study shows that the annealing of the atomic layer deposition processed and carbon nanosheets templated titanium dioxide layers in helium environment resulting in the formation of a porous, nanocrystalline and photocatalytically active titanium dioxide-carbon nanosheet composite film. Such composites are suitable for photocatalysis and dye-sensitized solar cells applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 4.536
Times cited: 9
DOI: 10.1021/jp5067499
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“Melting of partially fluorinated graphene : from detachment of fluorine atoms to large defects and random coils”. Singh SK, Costamagna S, Neek-Amal M, Peeters FM, The journal of physical chemistry: C : nanomaterials and interfaces 118, 4460 (2014). http://doi.org/10.1021/JP4109333
Abstract: The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermomechanically more stable than graphene but at T-m approximate to 2800 K FFG transits to random coils which is almost 2 times lower than the melting temperature of graphene, i.e., 5300 K. For fluorinated graphene up to 30% ripples causes detachment of individual F-atoms around 2000 K, while for 40%-60% fluorination large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 16
DOI: 10.1021/JP4109333
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“Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study”. Phung QM, Vancoillie S, Pourtois G, Swerts J, Pierloot K, Delabie A, The journal of physical chemistry: C : nanomaterials and interfaces 117, 19442 (2013). http://doi.org/10.1021/jp405489w
Abstract: Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 6
DOI: 10.1021/jp405489w
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“Boron nitride mono layer : a strain-tunable nanosensor”. Neek-Amal M, Beheshtian J, Sadeghi A, Michel KH, Peeters FM, The journal of physical chemistry: C : nanomaterials and interfaces 117, 13261 (2013). http://doi.org/10.1021/jp402122c
Abstract: The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 38
DOI: 10.1021/jp402122c
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