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Author | Wang, W.; Snoeckx, R.; Zhang, X.; Cha, M.S.; Bogaerts, A. | ||||
Title | Modeling Plasma-based CO2and CH4Conversion in Mixtures with N2, O2, and H2O: The Bigger Plasma Chemistry Picture | Type | A1 Journal article | ||
Year | 2018 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
122 | Issue | 16 | Pages | 8704-8723 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Because of the unique properties of plasma technology, its use in gas conversion applications is gaining significant interest around the globe. Plasma-based CO2 and CH4 conversion has become a major research area. Many investigations have already been performed regarding the single-component gases, that is, CO2 splitting and CH4 reforming, as well as for two-component mixtures, that is, dry reforming of methane (CO2/CH4), partial oxidation of methane (CH4/O2), artificial photosynthesis (CO2/H2O), CO2 hydrogenation (CO2/H2), and even first steps toward the influence of N2 impurities have been taken, that is, CO2/N2 and CH4/N2. In this Feature Article we briefly discuss the advances made in literature for these different steps from a plasma chemistry modeling point of view. Subsequently, we present a comprehensive plasma chemistry set, combining the knowledge gathered in this field so far and supported with extensive experimental data. This set can be used for chemical kinetics plasma modeling for all possible combinations of CO2, CH4, N2, O2, and H2O to investigate the bigger picture of the underlying plasmachemical pathways for these mixtures in a dielectric barrier discharge plasma. This is extremely valuable for the optimization of existing plasma-based CO2 conversion and CH4 reforming processes as well as for investigating the influence of N2, O2, and H2O on these processes and even to support plasma-based multireforming processes. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000431151200002 | Publication Date | 2018-04-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 28 | Open Access | OpenAccess |
Notes | Federaal Wetenschapsbeleid, IAP/7 ; King Abdullah University of Science and Technology; H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0383.16N G.0254.14N ; | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @c:irua:150969 | Serial | 4922 | ||
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Author | Cherigui, E.A.M.; Şentosun, K.; Mamme, M.H.; Lukaczynska, M.; Terryn, H.; Bals, S.; Ustarroz, J. | ||||
Title | On the control and effect of water content during the electrodeposition of Ni nanostructures from deep eutectic solvents | Type | A1 Journal article | ||
Year | 2018 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
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122 | Issue | 122 | Pages | 23129-23142 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride urea deep eutectic solvent (DES) containing different amounts of water. By combining electrochemical techniques, with ex situ field emission scanning electron microscopy, high-angle annular dark field scanning transmission electron microscopy, and energy-dispersive X-ray spectroscopy, the effect of water content on the electrochemical processes occurring during nickel deposition was better understood. At highly negative potentials and depending on water content, Ni growth is halted due to water splitting and formation of a mixed layer of Ni/NiOx(OH)(2(1-x)(ads)). Moreover, under certain conditions, the DES components can also be (electro)chemically reduced at the electrode surface, blocking further three-dimensional growth of the Ni NPs. Hence, a two-dimensional crystalline Ni-containing network can be formed in the interparticle region. | ||||
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Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000447471700038 | Publication Date | 2018-09-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 27 | Open Access | OpenAccess |
Notes | ; E.A.M.C. and M.H.M. acknowledge funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S.B. acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). Finally, J.U. acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). ; ecas_sara | Approved | Most recent IF: 4.536 | ||
Call Number | UA @ lucian @ c:irua:154731 | Serial | 5121 | ||
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Author | van der Burgt, J.S.; Geuchies, J.J.; van der Meer, B.; Vanrompay, H.; Zanaga, D.; Zhang, Y.; Albrecht, W.; Petukhov, A.V.; Filion, L.; Bals, S.; Swart, I.; Vanmaekelbergh, D. | ||||
Title | Cuboidal supraparticles self-assembled from cubic CsPbBr3 perovskite nanocrystals | Type | A1 Journal article | ||
Year | 2018 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
122 | Issue | 122 | Pages | 15706-15712 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Colloidal CsPbBr3 nanocrystals (NCs) have emerged as promising candidates for various opto-electronic applications, such as light-emitting diodes, photodetectors, and solar cells. Here, we report on the self-assembly of cubic NCs from an organic suspension into ordered cuboidal supraparticles (SPs) and their structural and optical properties. Upon increasing the NC concentration or by addition of a nonsolvent, the formation of the SPs occurs homogeneously in the suspension, as monitored by in situ X-ray scattering measurements. The three-dimensional structure of the SPs was resolved through high-angle annular dark-field scanning transmission electron microscopy and electron tomography. The NCs are atomically aligned but not connected. We characterize NC vacancies on superlattice positions both in the bulk and on the surface of the SPs. The occurrence of localized atomic-type NC vacancies-instead of delocalized ones-indicates that NC-NC attractions are important in the assembly, as we verify with Monte Carlo simulations. Even when assembled in SPs, the NCs show bright emission, with a red shift of about 30 meV compared to NCs in suspension. | ||||
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Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000439003600071 | Publication Date | 2018-06-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 60 | Open Access | OpenAccess |
Notes | ; The authors thank Dr. Rajeev Dattani and Jacques Gorini from the ID02 beamline of the ESRF for their excellent assistance during the X-ray scattering experiments. We also thank Carlo van Overbeek, P. Tim Prins, and Federico Montanarella for their support during the synchrotron experiments. The authors gratefully acknowledge Prof. Dr. Alfons van Blaaderen for fruitful discussions. D.V. acknowledges funding from NWO-CW TOPPUNT “Superficial superstructures.” J.J.G. acknowledges the joint Debye and ESRF graduate programs for the financial support. H.V. gratefully acknowledges the financial support by the Flemish Fund for Scientific Research (FWO grant 1S32617NN). S.B. acknowledges the financial support from the European Research Council (ERC Starting grant # 335078-COLOURATOMS). Y.Z. acknowledges the financial support from the European Union's Horizon 2020 research and innovation program, under the Marie Sklodowska-Curie grant agreement #665501 through a FWO [PEGASUS]2 Marie Sklodowska-Curie fellowship (12U4917N). W.A. acknowledges the financial support from the European Research Council under the European Unions Seventh Framework Program (FP-2007-2013)/ERC Advanced grant agreement 291667 HierarSACol. ; ecas_Sara | Approved | Most recent IF: 4.536 | ||
Call Number | UA @ lucian @ c:irua:153161UA @ admin @ c:irua:153161 | Serial | 5087 | ||
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Author | Badalov, S.V.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. | ||||
Title | Enhanced stability of single-layer w-Gallenene through hydrogenation | Type | A1 Journal article | ||
Year | 2018 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
122 | Issue | 49 | Pages | 28302-28309 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Using density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000453488300053 | Publication Date | 2018-11-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 20 | Open Access | |
Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work was supported by FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; | Approved | Most recent IF: 4.536 | ||
Call Number | UA @ admin @ c:irua:156229 | Serial | 5210 | ||
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Author | 't Hart, L.; Storme, P.; Anaf, W.; Nuyts, G.; Vanmeert, F.; Dorriné, W.; Janssens, K.; De Wael, K.; Schalm, O. | ||||
Title | Monitoring the impact of the indoor air quality on silver cultural heritage objects using passive and continuous corrosion rate assessments | Type | A1 Journal article | ||
Year | 2016 | Publication | Applied physics A : materials science & processing | Abbreviated Journal | Appl Phys A-Mater |
Volume ![]() |
122 | Issue | 10 | Pages | 923-10 |
Keywords | A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) | ||||
Abstract | There is a long tradition in evaluating industrial atmospheres by measuring the corrosion rate of exposed metal coupons. The heritage community also uses this method, but the interpretation of the corrosion rate often lacks clarity due to the low corrosivity in indoor museum environments. This investigation explores the possibilities and drawbacks of different silver corrosion rate assessments. The corrosion rate is determined by three approaches: (1) chemical characterization of metal coupons using analytical techniques such as electrochemical measurements, SEM-EDX, XRD, and µ-Raman spectroscopy, (2) continuous corrosion monitoring methods based on electrical resistivity loss of a corroding nm-sized metal wire and weight gain of a corroding silver coated quartz crystal, and (3) characterization of the visual degradation of the metal coupons. This study confirms that subtle differences in corrosivity between locations inside a museum can be determined on condition that the same corrosion rate assessment is used. However, the impact of the coupon orientation with respect to the prevailing direction of air circulation can be substantially larger than the impact of the coupon location. | ||||
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Language | Wos | 000384753800053 | Publication Date | 2016-09-28 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0947-8396 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.455 | Times cited | 3 | Open Access | |
Notes | ; This research has been sponsored by the Belgian Federal Public Planning Service Science Policy (BELSPO) under Project Number BR/132/A6/AIRCHECQ. In this project an innovative monitoring kit is developed that continuously and simultaneously measures both environmental parameters and material behaviour, enabling the study of the cause-effect relationships. The Quanta 250 FEG microscope at the University of Antwerp was funded by the Hercules foundation of the Flemish Government. ; | Approved | Most recent IF: 1.455 | ||
Call Number | UA @ admin @ c:irua:135511 | Serial | 5733 | ||
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Author | Bal, K.M.; Neyts, E.C. | ||||
Title | Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
123 | Issue | 10 | Pages | 6141-6147 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron affinity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and efficiency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000461537400035 | Publication Date | 2019-03-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 5 | Open Access | Not_Open_Access: Available from 21.02.2020 |
Notes | Fonds Wetenschappelijk Onderzoek, 11V8915N ; | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:158117 | Serial | 5160 | ||
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Author | Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A. | ||||
Title | Nanosecond Pulsed Discharge for CO2Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
123 | Issue | 19 | Pages | 12104-12116 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy efficiencies are in reasonable agreement with experimental results over a wide range of specific energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-efficient CO2 conversion. A significant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy efficiency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-efficient CO2 conversion. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000468368800009 | Publication Date | 2019-05-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 4 | Open Access | Not_Open_Access: Available from 26.04.2020 |
Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant no. G.0383.16N). | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159976 | Serial | 5174 | ||
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Author | Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. | ||||
Title | C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
123 | Issue | 19 | Pages | 12485-12499 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000468368800053 | Publication Date | 2019-04-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 81 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ; | Approved | Most recent IF: 4.536 | ||
Call Number | UA @ admin @ c:irua:160323 | Serial | 5196 | ||
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Author | Kahraman, Z.; Kandemir, A.; Yagmurcukardes, M.; Sahin, H. | ||||
Title | Single-layer Janus-type platinum dichalcogenides and their heterostructures | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
123 | Issue | 7 | Pages | 4549-4557 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Ultrathin two-dimensional Janus-type platinum dichalcogenide crystals formed by two different atoms at opposite surfaces are investigated by performing state-of-the-art density functional theory calculations. First, it is shown that single-layer PtX2 structures (where X = S, Se, or Te) crystallize into the dynamically stable IT phase and are indirect band gap semiconductors. It is also found that the substitutional chalcogen doping in all PtX2 structures is favorable via replacement of surface atoms with a smaller chalcogen atom, and such a process leads to the formation of Janus-type platinum dichalcogenides (XPtY, where X and Y stand for S, Se, or Te) which are novel single-layer crystals. While all Janus structures are indirect band gap semiconductors as their binary analogues, their Raman spectra show distinctive features that stem from the broken out-of-plane symmetry. In addition, it is revealed that the construction of Janus crystals enhances the piezoelectric constants of PtX2 crystals significantly both in the in plane and in the out-of-plane directions. Moreover, it is shown that vertically stacked van der Waals heterostructures of binary and ternary (Janus) platinum dichalcogenides offer a wide range of electronic features by forming bilayer heterojunctions of type-I, type-II, and type-III, respectively. Our findings reveal that Janus-type ultrathin platinum dichalcogenide crystals are quite promising materials for optoelectronic device applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000459836900071 | Publication Date | 2019-01-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 20 | Open Access | |
Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. and Z.K. acknowledge financial support from the TUBITAK under the project number 117F095. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). H.S. acknowledges support from Turkiye Bilimler Akademisi-Turkish Academy of Sciences under the GEBIP program. ; | Approved | Most recent IF: 4.536 | ||
Call Number | UA @ admin @ c:irua:158617 | Serial | 5229 | ||
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Author | Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
Title | CO2 activation on TiO2-supported Cu5 and Ni5 nanoclusters : effect of plasma-induced surface charging | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
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123 | Issue | 11 | Pages | 6516-6525 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000462260700024 | Publication Date | 2019-02-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 4 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 4.536 | |||
Call Number | UA @ admin @ c:irua:159422 | Serial | 5281 | ||
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Author | Vermeiren, V.; Bogaerts, A. | ||||
Title | Improving the Energy Efficiency of CO2Conversion in Nonequilibrium Plasmas through Pulsing | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
123 | Issue | 29 | Pages | 17650-17665 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Nonequilibrium plasmas offer a pathway for energy-efficient CO2 conversion through vibrationally induced dissociation. However, the efficiency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the effect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Specifically, we show that higher energy efficiencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy efficiencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy efficiencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can significantly improve the energy efficiency at low reduced electric fields (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6). | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000477785000003 | Publication Date | 2019-07-25 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 1 | Open Access | |
Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We also like to thank N. Britun (ChIPS) for the interesting discussions. | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @c:irua:161621 | Serial | 5289 | ||
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Author | Borah, R.; Verbruggen, S.W. | ||||
Title | Coupled plasmon modes in 2D gold nanoparticle clusters and their effect on local temperature control | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
123 | Issue | 50 | Pages | 30594-30603 |
Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, close-packed two-dimensional (2D) clusters of spherical nanoparticles present an important composite system that promises numerous applications. The present study probes the collective plasmonic characteristics and resulting photothermal behavior of close-packed 2D Au nanoparticle clusters to delineate the effects of the cluster size, interparticle distance, and particle size. Smaller nanoparticles (20 and 40 nm in diameter) that exhibit low individual scattering and high absorption were considered for their relevance to photothermal applications. In contrast to typical literature studies, the present study compares the optical response of clusters of different sizes ranging from a single nanoparticle up to large assemblies of 61 nanoparticles. Increasing the cluster size induces significant changes to the spectral position and optophysical characteristics. Based on the model outcome, an optimal cluster size for maximum absorption per nanoparticle is also determined for enhanced photothermal effects. The effect of the particle size and interparticle distance is investigated to elucidate the nature of interaction in terms of near-field and far-field coupling. The photothermal effect resulting from absorption is compared for different cluster sizes and interparticle distances considering a homogeneous water medium. A strong dependence of the steady-state temperature of the nanoparticles on the cluster size, particle position in the cluster, incident light polarization, and interparticle distance provides new physical insight into the local temperature control of plasmonic nanostructures. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000503919500061 | Publication Date | 2019-11-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 4.536 | |||
Call Number | UA @ admin @ c:irua:164530 | Serial | 5938 | ||
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Author | Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V. | ||||
Title | Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX? | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
123 | Issue | 43 | Pages | 26201-26210 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000493865700019 | Publication Date | 2019-10-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 4.536 | |||
Call Number | UA @ admin @ c:irua:164664 | Serial | 6310 | ||
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Author | Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. | ||||
Title | Vertical van der Waals heterostructure of single layer InSe and SiGe | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
123 | Issue | 51 | Pages | 31232-31237 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000505632900050 | Publication Date | 2019-12-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 4.536 | |||
Call Number | UA @ admin @ c:irua:165718 | Serial | 6332 | ||
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Author | Rindby, A.; Engström, P.; Janssens, K.; Osán, J. | ||||
Title | Micro-distribution of heavy elements in highly inhomogeneous particles generated from μ-beam XRF/XRD analysis | Type | A1 Journal article | ||
Year | 1997 | Publication | Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms | Abbreviated Journal | Nucl Instrum Meth B |
Volume ![]() |
124 | Issue | Pages | 591-604 | |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | |||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0168-583x | ISBN | Additional Links | UA library record | |
Impact Factor | 1.109 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 1.109; 1997 IF: 1.016 | |||
Call Number | UA @ admin @ c:irua:21715 | Serial | 5712 | ||
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Author | Salzmann, B.B.V.; Wit, J. de; Li, C.; Arenas-Esteban, D.; Bals, S.; Meijerink, A.; Vanmaekelbergh, D. | ||||
Title | Two-Dimensional CdSe-PbSe Heterostructures and PbSe Nanoplatelets: Formation, Atomic Structure, and Optical Properties | Type | A1 Journal article | ||
Year | 2022 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
126 | Issue | 3 | Pages | 1513-1522 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000744909200001 | Publication Date | 2022-01-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | 12 | Open Access | OpenAccess |
Notes | H. Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. T. Prins is kindly acknowledged for useful discussions. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO Grant No. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced Grant 692691 “First Step”. J.W. and A.M. acknowledge financial support from the project CHEMIE.PGT.2019.004 of TKI/ Topsector Chemie, which is partly financed by the Dutch NWO. S.B, C.L., and D.A.E. acknowledge financial support from the European ERC Council, ERC Consolidator Grant realnano No. 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant No. 731019 (EUSMI). sygmaSB | Approved | Most recent IF: 3.7 | ||
Call Number | EMAT @ emat @c:irua:185454 | Serial | 6953 | ||
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Author | dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M. | ||||
Title | Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging | Type | A1 Journal article | ||
Year | 2022 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
126 | Issue | 45 | Pages | 19519-19531 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000883021700001 | Publication Date | 2022-11-04 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | 10 | Open Access | Not_Open_Access |
Notes | The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) . | Approved | Most recent IF: 3.7 | ||
Call Number | UA @ admin @ c:irua:192104 | Serial | 7311 | ||
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Author | Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J. | ||||
Title | Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics | Type | A1 Journal article | ||
Year | 2023 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | |
Volume ![]() |
127 | Issue | 11 | Pages | 5395-5407 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000971346700001 | Publication Date | 2023-03-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | |||
Call Number | UA @ admin @ c:irua:196071 | Serial | 8525 | ||
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Author | Kavak, S.; Kadu, A.A.; Claes, N.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Batenburg, K.J.; Bals, S. | ||||
Title | Quantitative 3D Investigation of Nanoparticle Assemblies by Volumetric Segmentation of Electron Tomography Data Sets | Type | A1 Journal article | ||
Year | 2023 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | |
Volume ![]() |
127 | Issue | 20 | Pages | 9725-9734 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Morphological characterization of nanoparticle assemblies and hybrid nanomaterials is critical in determining their structure-property relationships as well as in the development of structures with desired properties. Electron tomography has become a widely utilized technique for the three-dimensional characterization of nanoparticle assemblies. However, the extraction of quantitative morphological parameters from the reconstructed volume can be a complex and labor-intensive task. In this study, we aim to overcome this challenge by automating the volumetric segmentation process applied to three-dimensional reconstructions of nanoparticle assemblies. The key to enabling automated characterization is to assess the performance of different volumetric segmentation methods in accurately extracting predefined quantitative descriptors for morphological characterization. In our methodology, we compare the quantitative descriptors obtained through manual segmentation with those obtained through automated segmentation methods, to evaluate their accuracy and effectiveness. To show generality, our study focuses on the characterization of assemblies of CdSe/CdS quantum dots, gold nanospheres and CdSe/CdS encapsulated in polymeric micelles, and silica-coated gold nanorods decorated with both CdSe/CdS or PbS quantum dots. We use two unsupervised segmentation algorithms: the watershed transform and the spherical Hough transform. Our results demonstrate that the choice of automated segmentation method is crucial for accurately extracting the predefined quantitative descriptors. Specifically, the spherical Hough transform exhibits superior performance in accurately extracting quantitative descriptors, such as particle size and interparticle distance, thereby allowing for an objective, efficient, and reliable volumetric segmentation of complex nanoparticle assemblies. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000991752700001 | Publication Date | 2023-05-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | 2 | Open Access | OpenAccess |
Notes | Fonds Wetenschappelijk Onderzoek, 1181122N ; Horizon 2020 Framework Programme, 861950 ; H2020 European Research Council, 815128 ; | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
Call Number | EMAT @ emat @c:irua:196971 | Serial | 8793 | ||
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Author | Verlooy, P.L.H.; Robeyns, K.; van Meervelt, L.; Lebedev, O.I.; Van Tendeloo, G.; Martens, J.A.; Kirschhock, C.E.A. | ||||
Title | Synthesis and characterization of the new cyclosilicate hydrate (hexamethyleneimine)4.[Si8O16(OH)4].12H2O | Type | A1 Journal article | ||
Year | 2010 | Publication | Microporous and mesoporous materials: zeolites, clays, carbons and related materials | Abbreviated Journal | Micropor Mesopor Mat |
Volume ![]() |
130 | Issue | 1/3 | Pages | 14-20 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A new cyclosilicate hydrate with composition (C6H14N)4·[Si8O16(OH)4]·12H2O was crystallized and the structure determined by single-crystal X-ray diffraction. The structure, described by the tetragonal space group I41/a, with unit cell dimensions of a = 39.2150(2) Å and c = 14.1553(2) Å, contains columns of hydrogen-bonded cubic octamer silicate anions. The space between silicate columns holds hydrogen-bonded water and protonated hexamethyleneimine molecules compensating the negative charge of the silicate. The crystal water can be removed resulting in a rearrangement of the columns into orthorhombic symmetry. Removal of the organic moiety causes amorphisation. Flash evacuation results in a new microporous material with pore volumes typical of a zeolite. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000275702600003 | Publication Date | 2009-10-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1387-1811; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.615 | Times cited | 5 | Open Access | |
Notes | Approved | Most recent IF: 3.615; 2010 IF: 3.220 | |||
Call Number | UA @ lucian @ c:irua:82448 | Serial | 3418 | ||
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Author | Hoat, D.M.; Nguyen, D.K.; Bafekry, A.; Van On, V.; Ul Haq, B.; Rivas-Silva, J.F.; Cocoletzi, G.H. | ||||
Title | Strain-driven modulation of the electronic, optical and thermoelectric properties of beta-antimonene monolayer : a hybrid functional study | Type | A1 Journal article | ||
Year | 2021 | Publication | Materials Science In Semiconductor Processing | Abbreviated Journal | Mat Sci Semicon Proc |
Volume ![]() |
131 | Issue | Pages | 105878 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Electronic, optical, and thermoelectric properties of the beta-antimonene (beta-Sb) monolayer under the external biaxial strain effects are fully investigated through the first-principles calculations. The studied two-dimensional (2D) system is dynamically and structurally stable as examined via phonon spectrum and cohesive energy. At equilibrium, the beta-Sb single layer exhibits an indirect band gap of 1.310 and 1.786 eV as predicted by the PBE and HSE06 functionals, respectively. Applying external strain may induce the indirect-direct gap transition and significant variation of the energy gap. The calculated optical spectra indicate the enhancement of the optical absorption in a wide energy range from infrared to ultraviolet as induced by the applied strain. In the visible and ultraviolet regime, the absorption coefficient can reach values as large as 82.700 (10(4)/cm) and 91.458 (10(4)/cm). Results suggest that the thermoelectric performance may be improved considerably by applying proper external strain with the figure of merit reaching a value of 0.665. Our work demonstrates that the external biaxial strains may be an effective method to make the beta-Sb monolayer prospective 2D material for optoelectronic and thermoelectric applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000663422800002 | Publication Date | 2021-04-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1369-8001 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.359 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 2.359 | |||
Call Number | UA @ admin @ c:irua:179565 | Serial | 7021 | ||
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Author | Navío, C.; Vallejos, S.; Stoycheva, T.; Llobet, E.; Correig, X.; Snyders, R.; Blackman, C.; Umek, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; | ||||
Title | Gold clusters on WO3 nanoneedles grown via AACVD : XPS and TEM studies | Type | A1 Journal article | ||
Year | 2012 | Publication | Materials chemistry and physics | Abbreviated Journal | Mater Chem Phys |
Volume ![]() |
134 | Issue | 2/3 | Pages | 809-813 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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. | ||||
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Publisher | Place of Publication | Lausanne | Editor | ||
Language | Wos | 000305918200038 | Publication Date | 2012-04-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0254-0584; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.084 | Times cited | 52 | Open Access | |
Notes | Iap | Approved | Most recent IF: 2.084; 2012 IF: 2.072 | ||
Call Number | UA @ lucian @ c:irua:97705 | Serial | 1356 | ||
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Author | Du, C.; Hoefnagels, J.P.M.; Kolling, S.; Geers, M.G.D.; Sietsma, J.; Petrov, R.; Bliznuk, V.; Koenraad, P.M.; Schryvers, D.; Amin-Ahmadi, B. | ||||
Title | Martensite crystallography and chemistry in dual phase and fully martensitic steels | Type | A1 Journal article | ||
Year | 2018 | Publication | Materials characterization | Abbreviated Journal | Mater Charact |
Volume ![]() |
139 | Issue | Pages | 411-420 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Lath martensite is important in industry because it is the key strengthening component in many advanced high strength steels. The study of crystallography and chemistry of lath martensite is extensive in the literature, however, mostly based on fully martensitic steels. In this work, lath martensite in dual phase steels is investigated with a focus on the substructure identification of the martensite islands and microstructural bands using electron backscattered diffraction, and on the influence of the accompanied tempering process during industrial coating process on the distribution of alloying elements using atom probe tomography. Unlike findings for the fully martensitic steels, no martensite islands with all 24 Kurdjumov-Sachs variants have been observed. Almost all martensite islands contain only one main packet with all six variants and minor variants from the remaining three packets of the same prior austenite grain. Similarly, the martensite bands are typically composed of connected domains originating from prior austenite grains, each containing one main packets (mostly with all variants) and few separate variants. The effect of tempering at similar to 450 degrees C (due to the industrial zinc coating process) has also been investigated. The results show a strong carbon partitioning to lath boundaries and Cottrell atmospheres at dislocation core regions due to the thermal process of coating. In contrast, auto-tempering contributes to the carbon redistribution only in a limited manner. The substitutional elements are all homogenously distributed. The phase transformation process has two effects on the material: mechanically, the earlier-formed laths are larger and softer and therefore more ductile (as revealed by nanoindentation); chemically, due to the higher dislocation density inside the later-formed laths, which are generally smaller, carbon Cottrell atmospheres are predominantly observed. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York | Editor | ||
Language | Wos | 000431469300044 | Publication Date | 2018-03-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1044-5803 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.714 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 2.714 | |||
Call Number | UA @ lucian @ c:irua:151554 | Serial | 5033 | ||
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Author | Xiao, H.; Zhang, Z.; Xu, W.; Wang, Q.; Xiao, Y.; Ding, L.; Huang, J.; Li, H.; He, B.; Peeters, F.M. | ||||
Title | Terahertz optoelectronic properties of synthetic single crystal diamond | Type | A1 Journal article | ||
Year | 2023 | Publication | Diamond and related materials | Abbreviated Journal | |
Volume ![]() |
139 | Issue | Pages | 110266-110268 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | A systematic investigation is undertaken for studying the optoelectronic properties of single crystal diamond (SCD) grown by microwave plasma chemical vapor deposition (MPCVD). It is indicated that, without intentional doping and surface treatment during the sample growth, the terahertz (THz) optical conduction in SCD is mainly affected by surface H-terminations, -OH-, O- and N-based functional groups. By using THz time-domain spectroscopy (TDS), we measure the transmittance, the complex dielectric constant and optical conductivity σ(ω) of SCD. We find that SCD does not show typical semiconductor characteristics in THz regime, where σ(ω) cannot be described rightly by the conventional Drude formula. Via fitting the real and imaginary parts of σ(ω) to the Drude-Smith formula, the ratio of the average carrier density to the effective electron mass γ = ne/m*, the electronic relaxation time τ and the electronic backscattering or localization factor can be determined optically. The temperature dependence of these parameters is examined. From the temperature dependence of γ, a metallic to semiconductor transition is observed at about T = 10 K. The temperature dependence of τ is mainly induced by electron coupling with acoustic-phonons and there is a significant effect of photon-induced electron backscattering or localization in SCD. This work demonstrates that THz TDS is a powerful technique in studying SCD which contains H-, N- and O-based bonds and has low electron density and high dc resistivity. The results obtained from this study can benefit us to gain an in-depth understanding of SCD and may provide new guidance for the application of SCD as electronic, optical and optoelectronic materials. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2023-08-02 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0925-9635 | ISBN | Additional Links | UA library record | |
Impact Factor | 4.1 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 4.1; 2023 IF: 2.561 | |||
Call Number | UA @ admin @ c:irua:200920 | Serial | 9103 | ||
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Author | Radi, A.; Khalil-Allafi, J.; Etminanfar, M.R.; Pourbabak, S.; Schryvers, D.; Amin-Ahmadi, B. | ||||
Title | Influence of stress aging process on variants of nano-N4Ti3precipitates and martensitic transformation temperatures in NiTi shape memory alloy | Type | A1 Journal article | ||
Year | 2018 | Publication | Materials & design | Abbreviated Journal | Mater Design |
Volume ![]() |
262 | Issue | 262 | Pages | 74-81 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | In this study, the effect of a stress aging process on the microstructure and martensitic phase transformation of NiTi shape memory alloy has been investigated. NiTi samples were aged at 450 degrees C for 1 h and 5 h under different levels of external tensile stress of 15, 60 and 150 MPa. Transmission electron microscopy (TEM) was used to characterize different variants and morphology of precipitates. The results show that application of all stress levels restricts the formation of precipitates variants in the microstructure after I h stress aging process. However, all variants can be detected by prolonging aging time to 5 h at 15 MPa stress level and the variants formation is again restricted by increasing the stress level. Moreover, the stress aging process resulted in changing the shape of precipitates in comparison with that of the stress-free aged samples. Coffee-bean shaped morphologies were detected for precipitates in all stress levels. According to the Differential Scanning Calorimetry (DSC) results, the martensite start temperature (M-s) on cooling shifts to higher temperatures with increasing the tensile stress during the aging process. This can be related to the change ofaustenite to martensite interface energy due to the different volume fractions and variants of precipitates. (c) 2018 Elsevier Ltd. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2018-01-04 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0264-1275 | ISBN | Additional Links | UA library record; ; WoS full record; WoS citing articles | |
Impact Factor | 4.364 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.364 | |||
Call Number | UA @ lucian @ c:irua:149854 | Serial | 4938 | ||
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Author | de Clippel, F.; Harkiolakis, A.; Vosch, T.; Ke, X.; Giebeler, L.; Oswald, S.; Houthoofd, K.; Jammaer, J.; Van Tendeloo, G.; Martens, J.A.; Jacobs, P.A.; Baron, G.V.; Sels, B.F.; Denayer, J.F.M. | ||||
Title | Graphitic nanocrystals inside the pores of mesoporous silica : synthesis, characterization and an adsorption study | Type | A1 Journal article | ||
Year | 2011 | Publication | Microporous and mesoporous materials: zeolites, clays, carbons and related materials | Abbreviated Journal | Micropor Mesopor Mat |
Volume ![]() |
144 | Issue | 1/3 | Pages | 120-133 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | This work presents a new carbonsilica hybrid material, denoted as CSM, with remarkable sorption properties. It consists of intraporous graphitic nanocrystals grown in the pores of mesoporous silica. CSM is obtained by a subtle incipient wetness impregnation of Al-containing mesoporous silica with furfuryl alcohol (FA)/hemelitol solutions. Both the volume match of the impregnation solution with that of the silica template pore volume, and the presence of Al3+ in the silica, are crucial to polymerize FA selectively inside the mesopores. Carbonization of the intraporous polymer was then performed by pyrolysis under He up to 1273 K. The resulting CSMs were examined by SEM, HRTEM, 27Al MAS NMR, N2 adsorption, XRD, TGA, TPD, XPS, pycnometry and Raman spectroscopy. Mildly oxidized graphitic-like carbon nanoblocks, consisting of a few graphene-like sheets, were thus identified inside the template mesopores. Random stacking of these carbon crystallites generates microporosity resulting in biporous materials at low carbon content and microporous materials at high carbon loadings. Very narrow pore distributions were obtained when pyrolysis was carried out under slow heating rate, viz. 1 K min−1. Adsorption and shape selective properties of the carbon filled mesoporous silica were studied by performing pulse chromatography and breakthrough experiments, and by measuring adsorption isotherms of linear and branched alkanes. Whereas the parent mesoporous silica shows unselective adsorption, their CSM analogues preferentially adsorb linear alkanes. The sorption capacity and selectivity can be adjusted by changing the pore size of the template or by varying the synthesis conditions. A relation between the carbon crystallites size and the shape selective behaviour of the corresponding CSM for instance is demonstrated. Most interestingly, CSM shows separation factors for linear and branched alkanes up to values comparable to those of zeolitic molecular sieves. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000293435400016 | Publication Date | 2011-04-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1387-1811; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.615 | Times cited | 15 | Open Access | |
Notes | Approved | Most recent IF: 3.615; 2011 IF: 3.285 | |||
Call Number | UA @ lucian @ c:irua:92325 | Serial | 1380 | ||
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Author | Gonzalez-Garcia, A.; Lopez-Perez, W.; Rivera-Julio, J.; Peeters, F.M.; Mendoza-Estrada, V.; Gonzalez-Hernandez, R. | ||||
Title | Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (111) binary compounds: An ab-initio study | Type | A1 Journal article | ||
Year | 2018 | Publication | Computational materials science | Abbreviated Journal | Comp Mater Sci |
Volume ![]() |
144 | Issue | 144 | Pages | 285-293 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of sigma and pi bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young's modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the r and p bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems. (C) 2017 Elsevier B.V. All rights reserved. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000424902300036 | Publication Date | 2017-12-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0927-0256 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.292 | Times cited | 3 | Open Access | |
Notes | ; This work has been carried out by the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712 – Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216. ; | Approved | Most recent IF: 2.292 | ||
Call Number | UA @ lucian @ c:irua:149897UA @ admin @ c:irua:149897 | Serial | 4949 | ||
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Author | Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C. | ||||
Title | Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties | Type | A1 Journal article | ||
Year | 2018 | Publication | Computational materials science | Abbreviated Journal | |
Volume ![]() |
144 | Issue | Pages | 92-98 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000424902300013 | Publication Date | 2017-12-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0927-0256 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:193774 | Serial | 8729 | ||
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Author | Fomin, V.M.; Misko, V.R.; Devreese, J.T.; Brongersma, H.H. | ||||
Title | Comparative analysis of the low-energy He+ ions scattering on Al and Al2O3 surfaces | Type | A1 Journal article | ||
Year | 1998 | Publication | Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions With Materials And Atoms | Abbreviated Journal | Nucl Instrum Meth B |
Volume ![]() |
145 | Issue | Pages | 545-552 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000077508800008 | Publication Date | 2003-04-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0168-583X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.109 | Times cited | 9 | Open Access | |
Notes | Approved | Most recent IF: 1.109; 1998 IF: 1.093 | |||
Call Number | UA @ lucian @ c:irua:24440 | Serial | 415 | ||
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Author | Jacobs, M.; Bodart, F.; Terwagne, G.; Schryvers, D.; Poulet, A. | ||||
Title | Nanohardness and structure of nitrogen implanted SixAly coatings post-implanted with oxygen | Type | A1 Journal article | ||
Year | 1999 | Publication | Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms | Abbreviated Journal | Nucl Instrum Meth B |
Volume ![]() |
147 | Issue | Pages | 231-237 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000077846200041 | Publication Date | 2003-03-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0168-583X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.109 | Times cited | 3 | Open Access | |
Notes | Approved | Most recent IF: 1.109; 1999 IF: 1.118 | |||
Call Number | UA @ lucian @ c:irua:29377 | Serial | 2258 | ||
Permanent link to this record |