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Author Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. url  doi
openurl 
  Title Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 7 Pages 4205-4216  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000621595300016 Publication Date 2021-01-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. Approved Most recent IF: 4.123  
  Call Number PLASMANT @ plasmant @c:irua:176672 Serial 6742  
Permanent link to this record
 

 
Author Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. url  doi
openurl 
  Title Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 8 Pages 4865-4873  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000625306100038 Publication Date 2021-02-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:177659 Serial 6986  
Permanent link to this record
 

 
Author Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. url  doi
openurl 
  Title First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 21 Pages 12471-12478  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000653851100001 Publication Date 2021-04-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:179007 Serial 6992  
Permanent link to this record
 

 
Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A. url  doi
openurl 
  Title Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 34 Pages 18752-18759  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000686236800001 Publication Date 2021-08-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:181712 Serial 7005  
Permanent link to this record
 

 
Author Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C. doi  openurl
  Title Stability of adsorption of Mg and Na on sulfur-functionalized MXenes Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 44 Pages 25424-25433  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000716024400001 Publication Date 2021-10-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited 7 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:184075 Serial 7020  
Permanent link to this record
 

 
Author Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M. doi  openurl
  Title Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 30 Pages 16417-16422  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000677722700001 Publication Date 2021-07-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record  
  Impact Factor (up) 4.123 Times cited 4 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:180385 Serial 7022  
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Author Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. url  doi
openurl 
  Title Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages 15319-15328  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000672406800001 Publication Date 2021-06-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:179809 Serial 7027  
Permanent link to this record
 

 
Author Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D. doi  openurl
  Title Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 21 Pages 12226-12232  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000651904600001 Publication Date 2021-04-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:178378 Serial 7041  
Permanent link to this record
 

 
Author Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M. url  doi
openurl 
  Title Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages 15216-15223  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000670553900001 Publication Date 2021-06-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:179827 Serial 7042  
Permanent link to this record
 

 
Author Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H. pdf  doi
openurl 
  Title Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 17 Pages 10218-10224  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000641719700001 Publication Date 2021-04-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited 1 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:178252 Serial 7043  
Permanent link to this record
 

 
Author Sozen, Y.; Yagmurcukardes, M.; Sahin, H. doi  openurl
  Title Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 37 Pages 21307-21315  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000697364300001 Publication Date 2021-09-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:181571 Serial 7044  
Permanent link to this record
 

 
Author Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. url  doi
openurl 
  Title Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 35 Pages 19781-19789  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec)  
  Abstract The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000691366500001 Publication Date 2021-08-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:180290 Serial 7951  
Permanent link to this record
 

 
Author Trashin, S.; De Jong, M.; Luyckx, E.; Dewilde, S.; De Wael, K. url  doi
openurl 
  Title Electrochemical evidence for neuroglobin activity on NO at physiological concentrations Type A1 Journal article
  Year 2016 Publication Journal of biological chemistry Abbreviated Journal J Biol Chem  
  Volume 291 Issue 36 Pages 18959-18966  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract The true function of neuroglobin (Ngb) and, particularly, human Ngb (NGB) has been under debate since its discovery 15 years ago. It has been expected to play a role in oxygen binding/supply, but a variety of other functions have been put forward, including NO dioxygenase activity. However, in vitro studies that could unravel these potential roles have been hampered by the lack of an Ngb-specific reductase. In this work, we used electrochemical measurements to investigate the role of an intermittent internal disulfide bridge in determining NO oxidation kinetics at physiological NO concentrations. The use of a polarized electrode to efficiently interconvert the ferric (Fe3+) and ferrous (Fe2+) forms of an immobilized NGB showed that the disulfide bridge both defines the kinetics of NO dioxygenase activity and regulates appearance of the free ferrous deoxy-NGB, which is the redox active form of the protein in contrast to oxy-NGB. Our studies further identified a role for the distal histidine, interacting with the hexacoordinated iron atom of the heme, in oxidation kinetics. These findings may be relevant in vivo, for example in blocking apoptosis by reduction of ferric cytochrome c, and gentle tuning of NO concentration in the tissues.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000383242300031 Publication Date 2016-07-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9258; 1083-351x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.125 Times cited 11 Open Access  
  Notes ; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO) Grant G.0687.13 and Universiteit Antwerpen GOA BOF 28312. The authors declare that they have no conflicts of interest with the contents of this article. ; Approved Most recent IF: 4.125  
  Call Number UA @ admin @ c:irua:134340 Serial 5590  
Permanent link to this record
 

 
Author Ryabova, A.S.; Bonnefont, A.; Zagrebin, P.; Poux, T.; Sena, R.P.; Hadermann, J.; Abakumov, A.M.; Kerangueven, G.; Istomin, S.Y.; Antipov, E.V.; Tsirlina, G.A.; Savinova, E.R. doi  openurl
  Title Study of hydrogen peroxide reactions on manganese oxides as a tool to decode the oxygen reduction reaction mechanism Type A1 Journal article
  Year 2016 Publication ChemElectroChem Abbreviated Journal Chemelectrochem  
  Volume 3 Issue 3 Pages 1667-1677  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Hydrogen peroxide has been detected as a reaction intermediate in the electrochemical oxygen reduction reaction (ORR) on transition-metal oxides and other electrode materials. In this work, we studied the electrocatalytic and catalytic reactions of hydrogen peroxide on a set of Mn oxides, Mn2O3, MnOOH, LaMnO3, MnO2, and Mn3O4, that adopt different crystal structures to shed light on the mechanism of the ORR on these materials. We then combined experiment with kinetic modeling with the objective to correlate the differences in the ORR activity to the kinetics of the elementary reaction steps, and we uncovered the importance of structural and compositional factors in the catalytic activity of the Mn oxides. We concluded that the exceptional activity of Mn2O3 in the ORR is due to its high catalytic activity both in the reduction of oxygen to hydrogen peroxide and in the decomposition of the latter, and furthermore, we proposed a tentative link between crystal structure and reactivity.  
  Address  
  Corporate Author Thesis  
  Publisher Wiley Place of Publication Place of publication unknown Editor  
  Language Wos 000388377200019 Publication Date 2016-07-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2196-0216 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.136 Times cited 20 Open Access  
  Notes Approved Most recent IF: 4.136  
  Call Number UA @ lucian @ c:irua:139202 Serial 4449  
Permanent link to this record
 

 
Author Trashin, S.; De Jong, M.; Meynen, V.; Dewilde, S.; De Wael, K. url  doi
openurl 
  Title Attaching redox proteins onto electrode surfaces by bis-silane Type A1 Journal article
  Year 2016 Publication ChemElectroChem Abbreviated Journal Chemelectrochem  
  Volume 3 Issue 7 Pages 1035-1038  
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Immobilization of redox proteins on electrode surfaces is of special interest for mechanistic studies and applications because of a well-controlled redox state of protein molecules by a polarized electrode and fast electron transfer kinetics, free from diffusion limitation. Here, bis-organosilane (1,2-bis(trimethoxysilyl)ethane) was applied as a fresh solution in a pH 7 phosphate buffer without use of any organic solvent, sol-gel or mesoporous bulk matrix. A short aging period of 30 minutes before deposition on the electrodes was optimal for the immobilization of proteins. Three redox proteins (cytochrome c, neuroglobin and GLB-12) were confined to the gold surface of electrodes with high coverages and stability, indicating that the suggested technique is simple, efficient and generic in nature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000380043500001 Publication Date 2016-03-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2196-0216 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.136 Times cited 4 Open Access  
  Notes ; The authors thank the Fund for Scientific Research-Flanders (FWO) (Grant G.0687.13) and the GOA-BOF UA 2013-2016 (project ID 28312) for funding. ; Approved Most recent IF: 4.136  
  Call Number UA @ admin @ c:irua:132628 Serial 5485  
Permanent link to this record
 

 
Author Mirbagheri, N.; Campos, R.; Ferapontova, E.E. pdf  url
doi  openurl
  Title Electrocatalytic oxidation of water by OH- – and H₂O-capped IrOx nanoparticles electrophoretically deposited on graphite and basal plane HOPG : effect of the substrate electrode Type A1 Journal article
  Year 2021 Publication Chemelectrochem Abbreviated Journal Chemelectrochem  
  Volume 8 Issue 9 Pages 1632-1641  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Iridium oxide (IrOx) is one of the most efficient electrocatalysts for water oxidation reaction (WOR). Here, WOR electrocatalysis by 1.6 nm IrOx nanoparticles (NPs) electrophoretically deposited onto spectroscopic graphite (Gr) and basal plane highly ordered pyrolytic graphite (HOPG) was studied as a function of NPs' capping ligands and electrodeposition substrate. On Gr, OH-- and H2O-capped NPs exhibited close sub-monolayer surface coverages and specific electrocatalytic activity of 18.9-23.5 mA nmol(-1) of Ir-IV/V sites, at 1 V and pH 7. On HOPG, OH--capped NPs produced films with a diminished WOR activity of 5.17 +/- 2.40 mA nmol(-1). Electro-wettability-induced changes impeded electrophoretic deposition of H2O-capped NPs on HOPG, WOR currents being 25-fold lower than observed for OH--capped ones. The electrocatalysis efficiency correlated with hydrophilic properties of the substrate electrodes, affecting morphological and as a result catalytic properties of the formed IrOx films. These results, important both for studied and related carbon nanomaterials systems, allow fine-tuning of electrocatalysis by a proper choice of the substrate electrode.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000664219100012 Publication Date 2021-04-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2196-0216 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.136 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.136  
  Call Number UA @ admin @ c:irua:179719 Serial 7859  
Permanent link to this record
 

 
Author Thiruvottriyur Shanmugam, S.; Van Echelpoel, R.; Boeye, G.; Eliaerts, J.; Samanipour, M.; Ching, H.Y.V.; Florea, A.; Van Doorslaer, S.; Van Durme, F.; Samyn, N.; Parrilla, M.; De Wael, K. pdf  url
doi  openurl
  Title Towards developing a screening strategy for ecstasy : revealing the electrochemical profile Type A1 Journal article
  Year 2021 Publication Chemelectrochem Abbreviated Journal Chemelectrochem  
  Volume 8 Issue 24 Pages 4826-4834  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract This article describes the development of an electrochemical screening strategy for 3,4-methylenedioxymethamphetamine (MDMA), the regular psychoactive compound in ecstasy (XTC) pills. We have investigated the specific electrochemical profile of MDMA and its electro-oxidation mechanisms at disposable graphite screen-printed electrodes. We have proved that the formation of a radical cation and subsequent reactions are indeed responsible for the electrode surface passivation, as evidenced by using electron paramagnetic resonance spectroscopy and electrochemistry. Thereafter, pure cutting agents and MDMA as well as simulated binary mixtures of compounds with MDMA were subjected to square wave voltammetry at pH 7 to understand the characteristic electrochemical profile. An additional measurement at pH 12 was able to resolve false positives and negatives occurring at pH 7. Finally, validation of the screening strategy was done by measuring a set of ecstasy street samples. Overall, our proposed electrochemical screening strategy has been demonstrated for the rapid, sensitive, and selective detection of MDMA, resolving most of the false positives and negatives given by the traditional Marquis color tests, thus exhibiting remarkable promises for the on-site screening of MDMA.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000735883700020 Publication Date 2021-12-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2196-0216 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.136 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.136  
  Call Number UA @ admin @ c:irua:184371 Serial 8680  
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Author Janssens, K.; Bogaerts, A.; van Grieken, R. doi  openurl
  Title Colloquium Spectroscopicum Internationale 34, Antwerp, Belgium, 4-9 September 2005: preface Type Editorial
  Year 2006 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal Talanta  
  Volume 70 Issue 5 Pages 907-908  
  Keywords Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Pergamon Place of Publication Oxford Editor  
  Language Wos 000242871900001 Publication Date 2006-11-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; ISBN Additional Links UA library record; WoS full record  
  Impact Factor (up) 4.162 Times cited Open Access  
  Notes Approved Most recent IF: 4.162; 2006 IF: 2.810  
  Call Number UA @ lucian @ c:irua:61094 Serial 392  
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Author Mueller, G.; Stahnke, F.; Bleiner, D. pdf  doi
openurl 
  Title Fast steel-cleanness characterization by means of laser-assisted plasma spectrometric methods Type A1 Journal article
  Year 2006 Publication Talanta : the international journal of pure and applied analytical chemistry T2 – 34th Colloquium Spectroscopicum Internationale, SEP 04-09, 2005, Univ Antwerp, Antwerp, BELGIUM Abbreviated Journal Talanta  
  Volume Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Laser-assisted plasma spectrometry is a palette of analytical techniques (L-OES, LA-ICP-MS) capable of fast spatially-resolved elemental analysis in the micrometer range. For fast estimation of the occurrence in steel samples of non-metallic inclusions, which degrade the material's technical properties, simultaneous OES detection and sequential ICP-MS detection were compared. Histograms were obtained for the intensity distribution of the acquired signals (laser pulse statistics). The skewness coefficient of the histograms for Al (indicator of non-metallic inclusions) was found to be clearly dependent on the fraction of non-metallic inclusions in the case of scanning L-OES. For LA-ICP-MS less clear dependence was observed, which was influenced by the acquisition characteristics. In fact, less measurement throughput limited for LA-ICP-MS the counting statistics to an extent that overrides the benefit of higher detection power as compared to L-OES. (c) 2006 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Pergamon Place of Publication Oxford Editor  
  Language Wos 000242871900015 Publication Date 2006-07-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.162 Times cited 12 Open Access  
  Notes Approved Most recent IF: 4.162; 2006 IF: 2.810  
  Call Number UA @ lucian @ c:irua:103122 Serial 4518  
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Author Bleiner, D.; Macri, M.; Gasser, P.; Sautter, V.; Maras, A. pdf  doi
openurl 
  Title FIB, TEM and LA-ICPMS investigations on melt inclusions in Martian meteorites – Analytical capabilities and geochemical insights Type A1 Journal article
  Year 2006 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal Talanta  
  Volume Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In order to obtain full information coverage on melt inclusions in Martian meteorites (subgroup nakhlites) complementary micro-analytical techniques were used, i.e. focused ion beam, transmission electron microscopy and laser ablation. Using focused ion beam several lamellae for transmission electron microscopy were prepared and secondary electron images of cross-sections could be acquired. Laser ablation-inductively coupled plasma mass spectrometry analyses were performed on selected inclusions to obtain mass-oriented bulk composition of inclusions at depth. The differences in composition between melt inclusions in olivine and augite crystals would suggest a xenocrystic origin for olivine. Furthermore, electron diffraction patterns clearly indicated that the SiO2-rich phase in inclusions from augite in meteorites from Northwest Africa site is re-crystallized, whereas it is still vitreous in the inclusions from Nakhla sampling site. Therefore, different post-entrapment evolutions were active for the two nakhlite meteorite sets, the Nakhla and the NWA817 set. Melt inclusions in Nakhla olivine presented alteration veins, which were presumably produced before their landing on Earth. If this is the case, this would indicate a alteration stage already on Mars with all the consequence in terms of climate history. Melt inclusions in Nakhla augite resulted unaffected by any alteration or modification following the entrapment, and therefore represent the best candidate to indicate the pristine magma composition. (c) 2005 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Pergamon Place of Publication Oxford Editor  
  Language Wos 000235509900028 Publication Date 2005-09-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.162 Times cited 9 Open Access  
  Notes Approved Most recent IF: 4.162; 2006 IF: 2.810  
  Call Number UA @ lucian @ c:irua:95092 Serial 4519  
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Author Rahemi, V.; Trashin, S.; Meynen, V.; De Wael, K. pdf  url
doi  openurl
  Title An adhesive conducting electrode material based on commercial mesoporous titanium dioxide as a support for Horseradish peroxidase for bioelectrochemical applications Type A1 Journal article
  Year 2016 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal Talanta  
  Volume 146 Issue Pages 689-693  
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract An adhesive conducting electrode material containing of graphite, biocompatible ion exchange polymer nafion® and commercial mesoporous TiO2 impregnated with horseradish peroxidase (HRP) is prepared and characterized by amperometric, UVvis and N2 sorption methods. The factors influencing the performance of the resulting biosensor are studied in detail. The optimal electrode material consists of 45% graphite, 50% impregnated HRPTiO2 and 5% nafion®. The optimum conditions for H2O2 reduction are an applied potential of 0.3 V and 0.1 mM hydroquinone. Sensitivity and limit of detection in the optimum conditions are 1 A M−1 cm−2 and 1 µM correspondingly. The N2 sorption results show that the pore volume of TiO2 decreases sharply upon adsorption of HRP. The preparation process of the proposed enzyme electrode is straightforward and potentially can be used for preparation of carbon paste electrodes for bioelectrochemical detections.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000363815600093 Publication Date 2015-06-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.162 Times cited 7 Open Access  
  Notes ; The authors thank the Fund for Scientific Research – Flanders (FWO) (Grant G.0687.13), the GOA-BOF UA 2013-2016 (project-ID 28312) for funding and Ward Huybrechts of the University of Antwerp, Laboratory of Adsorption and Catalysis (LADCA) for help with the N<INF>2</INF> sorption. ; Approved Most recent IF: 4.162  
  Call Number UA @ admin @ c:irua:126495 Serial 5458  
Permanent link to this record
 

 
Author Anaf, W.; Horemans, B.; Van Grieken, R.; De Wael, K. pdf  doi
openurl 
  Title Chemical boundary conditions for the classification of aerosol particles using computer controlled electron probe microanalysis Type A1 Journal article
  Year 2012 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal Talanta  
  Volume 101 Issue Pages 420-427  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract A method for the classification of individual aerosol particles using computer controlled electron probe microanalysis is presented. It is based on chemical boundary conditions (CBC) and enables quick and easy processing of a large set of elemental concentration data (mass%), derived from the X-ray spectra of individual particles. The particles are first classified into five major classes (sea salt related, secondary inorganic, minerals, iron-rich and carbonaceous), after which advanced data mining can be performed by examining the elemental composition of particles within each class into more detail (e.g., by ternary diagrams). The CBC method is validated and evaluated by comparing its results with the output obtained with hierarchical cluster analysis (HCA) for well-known standard particles as well as real aerosol particles collected with a cascade impactor. The CBC method gives reliable results and has a major advantage compared to HCA. CBC is based on boundary conditions that are derived from chemical logical thinking and does not require a translation of a mathematical algorithm output as does HCA. Therefore, the CBC method is more objective and enables comparison between samples without intermediate steps.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000313084400061 Publication Date 2012-09-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.162 Times cited 3 Open Access  
  Notes ; ; Approved Most recent IF: 4.162; 2012 IF: 3.498  
  Call Number UA @ admin @ c:irua:101336 Serial 5511  
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Author Kontozova-Deutsch, V.; Deutsch, F.; Bencs, L.; Krata, A.; Van Grieken, R.; De Wael, K. pdf  doi
openurl 
  Title Optimization of the ion chromatographic quantification of airborne fluoride, acetate and formate in the Metropolitan Museum of Art, New York Type A1 Journal article
  Year 2011 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal Talanta  
  Volume 86 Issue Pages 372-376  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Ion chromatographic (IC) methods have been compared in order to achieve an optimal separation of fluoride, acetate and formate under various elution conditions on two formerly introduced analytical columns (i and ii) and a novel one (iii): (i) an IonPac AS14 (250 mm × 4 mm I.D.), (ii) Allsep A-2 (150 mm × 4.6 mm I.D.), and (iii) an IC SI-50 4E (250 mm (length) × 4 mm (internal diameter – I.D.)). The IC conditions for the separation of the anions concerned were optimized on the IC SI-50 4E column. A near baseline separation of these anions was attained on the IonPac AS14, whereas the peaks of fluoride and acetate could not be resolved on the Allsep A-2. A baseline separation for the three anions was achieved on the IC SI-50 4E column, when applying an eluent mixture of 3.2 mmol/L Na2CO3 and 1.0 mmol/L NaHCO3 with a flow rate of 1.0 mL/min. The highest precision of 1.7, 3.0 and 2.8% and the best limits of detection (LODs) of 0.014, 0.22 and 0.17 mg/L for fluoride, acetate and formate, respectively, were obtained with the IC SI-50 4E column. Hence, this column was applied for the determination of the acetic and formic acid contents of air samples taken by means of passive gaseous sampling at the Metropolitan Museum of Art in New York, USA. Atmospheric concentrations of acetic and formic acid up to 1050 and 450 μg/m3, respectively, were found in non-aerated showcases of the museum. In galleries and outdoors, rather low levels of acetic and formic acid were detected with average concentrations of 50 and 10 μg/m3, respectively. The LOD data of acetate and formate on the IC SI-50 4E column correspond to around 0.5 μg/m3 for both acetic and formic acid in air samples.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000298126300048 Publication Date 2011-09-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.162 Times cited 19 Open Access  
  Notes ; The authors gratefully acknowledge the support of Marco Leona and the staff of the Metropolitan Museum of Art in New York during the sampling campaigns. The technical assistance and advice by Dr. Takashi Kotsuka and Shodex Benelux are acknowledged as well. ; Approved Most recent IF: 4.162; 2011 IF: 3.794  
  Call Number UA @ admin @ c:irua:92066 Serial 5762  
Permanent link to this record
 

 
Author Florea, A.; Cowen, T.; Piletsky, S.; De Wael, K. pdf  url
doi  openurl
  Title Polymer platforms for selective detection of cocaine in street samples adulterated with levamisole Type A1 Journal article
  Year 2018 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal Talanta  
  Volume 186 Issue 186 Pages 362-367  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Accurate drug detection is of utmost importance for fighting against drug abuse. With a high number of cutting agents and adulterants being added to cut or mask drugs in street powders the number of false results is increasing. We demonstrate for the first time the usefulness of employing polymers readily synthesized by electrodeposition to selectively detect cocaine in the presence of the commonly used adulterant levamisole. The polymers were selected by computational modelling to exhibit high binding affinity towards cocaine and deposited directly on the surface of graphene-modified electrodes via electropolymerization. The resulting platforms allowed a distinct electrochemical signal for cocaine, which is otherwise suppressed by levamisole. Square wave voltammetry was used to quantify cocaine alone and in the presence of levamisole. The usefulness of the platforms was demonstrated in the screening of real street samples.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000435048800049 Publication Date 2018-04-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.162 Times cited 9 Open Access  
  Notes ; This project has received funding from the European Union's Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie Grant Agreement no. 753223 Narcoreader. This work was also supported by IOF-SBO (UAntwerp). The authors thank Gert Nuyts for the help with SEM analyses. ; Approved Most recent IF: 4.162  
  Call Number UA @ admin @ c:irua:151250 Serial 5777  
Permanent link to this record
 

 
Author Buczyńska, A.J.; Geypens, B.; Van Grieken, R.; De Wael, K. pdf  doi
openurl 
  Title Stable carbon isotopic ratio measurement of polycyclic aromatic hydrocarbons as a tool for source identification and apportionment : a review of analytical methodologies Type A1 Journal article
  Year 2013 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal Talanta  
  Volume 105 Issue Pages 435-450  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract The measurement of the ratio of stable isotopes of carbon (13C/12C expressed as a δ13C) in the individual components of a sample may be used as a means to identify the origin of these components. This article reviews the approaches and reports on the successes and failures of source identification and apportionment of Polycyclic Aromatic Hydrocarbons (PAHs) with the use of compound-specific isotope analysis (CSIA). One of the conditions for a precise and accurate analysis of isotope ratios with the use of GC-C-IRMS is the need for well separated peaks, with no co-elutions, and reduced unresolved complex mixture (UCM). Additionally, special care needs to be taken for an investigation of possible isotope fractionation effects introduced during the analytical treatment of samples. With the above-mentioned problems in mind, this review discusses in detail and compares current laboratory methodologies, mainly in the extraction and subsequent clean-up techniques used for environmental samples (air particulate matter, soil and sediments). Sampling strategies, the use of isotopic internal standards and the ranges for precision and accuracy are also reported and discussed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000319088500064 Publication Date 2012-10-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.162 Times cited 19 Open Access  
  Notes ; ; Approved Most recent IF: 4.162; 2013 IF: 3.511  
  Call Number UA @ admin @ c:irua:102091 Serial 5845  
Permanent link to this record
 

 
Author Wittner, N.; Vasilakou, K.; Broos, W.; Vlaeminck, S.E.; Nimmegeers, P.; Cornet, I. pdf  doi
openurl 
  Title Investigating the technical and economic potential of solid-state fungal pretreatment at nonsterile conditions for sugar production from poplar wood Type A1 Journal article
  Year 2023 Publication Industrial and engineering chemistry research Abbreviated Journal  
  Volume Issue Pages 1-11  
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)  
  Abstract Pretreatment is crucial for the conversion of lignocellulose to biofuels. Unlike conventional chemical/physicochemical methods, fungal pretreatment uses white-rot fungi and mild reaction conditions. However, challenges, including substrate sterilization, long duration, and low sugar yields associated with this method, contribute to lower techno-economic performance, an aspect that has rarely been investigated. This study aimed to evaluate the feasibility of fungal pretreatment of nonsterilized poplar wood. Various factors, including inoculum types, fermentation supplements, and cultivation methods, were investigated to optimize the process. A techno-economic assessment of the optimized processes was performed at a full biorefinery scale. The scenario using nonsterilized wood as a substrate, precolonized wood as an inoculum, and a 4 week pretreatment showed a 14.5% reduction in sugar production costs (€2.15/kg) compared to using sterilized wood. Although the evaluation of nonsterilized wood pretreatment showed promising cost reductions, fungal pretreatment remained more expensive than conventional methods due to the significant capital investment required.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001102138000001 Publication Date 2023-10-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0888-5885; 1520-5045 ISBN Additional Links UA library record; WoS full record  
  Impact Factor (up) 4.2 Times cited Open Access Not_Open_Access: Available from 24.04.2024  
  Notes Approved Most recent IF: 4.2; 2023 IF: 2.843  
  Call Number UA @ admin @ c:irua:200155 Serial 8891  
Permanent link to this record
 

 
Author Scandura, G.; Kumari, P.; Palmisano, G.; Karanikolos, G.N.; Orwa, J.; Dumee, L.F. pdf  doi
openurl 
  Title Nanoporous Dealloyed Metal Materials Processing and Applications?A Review Type A1 Journal article
  Year 2023 Publication Industrial and engineering chemistry research Abbreviated Journal  
  Volume Issue Pages  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract The development of porous metal materials with pore geometries and sizes at the nanoscale offers promising opportunities for the development of smart responsive interfaces for separation and catalytic applications and as building blocks for complex composite materials. Dealloying is an innovative technique based on selective removal of a sacrificial metal from a metal alloy to engineer surface textures and pores across significant thicknesses. Dealloyed structures may be processed over large scales and for a range of source alloys, offering unprecedented manufacturing opportunities. This review presents the operations and challenges of dealloying routes and discusses avenues for process optimizations and improvements, aiming at the development of scalable nanoporous materials. The potential of dealloyed materials for catalytic and sensing applications is expanded and benchmarked against reference materials. Future prospects and applications of dealloyed materials toward surface reactivity control and pore architecture development are highlighted.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000918107700001 Publication Date 2023-01-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0888-5885; 1520-5045 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.2 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.2; 2023 IF: 2.843  
  Call Number UA @ admin @ c:irua:199419 Serial 8904  
Permanent link to this record
 

 
Author Castanheiro, A.; Joos, P.; Wuyts, K.; De Wael, K.; Samson, R. pdf  url
doi  openurl
  Title Leaf-deposited semi-volatile organic compounds (SVOCs) : an exploratory study using GCxGC-TOFMS on leaf washing solutions Type A1 Journal article
  Year 2019 Publication Chemosphere Abbreviated Journal Chemosphere  
  Volume 214 Issue 214 Pages 103-110  
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Airborne particulate matter (PM) includes semi-volatile organic compounds (SVOCs), which can be deposited on vegetation matrices such as plant leaves. In alternative to air-point measurements or artificial passive substrates, leaf monitoring offers a cost-effective, time-integrating means of assessing local air quality. In this study, leaf washing solutions from ivy (Hedera hibernica) leaves exposed during one-month at different land use classes were explored via comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GCxGC-TOFMS). The composition of leaf-deposited SVOCs, corrected for those of unexposed leaves, was compared against routinely monitored pollutants concentrations (PM10, PM2.5, O3, NO2, SO2) measured at co-located air monitoring stations. The first study on leaf-deposited SVOCs retrieved from washing solutions, herein reported, delivered a total of 911 detected compounds. While no significant land use (rural, urban, industrial, traffic, mixed) effects were observed, increasing exposure time (from one to 28 days) resulted in a higher number and diversity of SVOCs, suggesting cumulative time-integration to be more relevant than local source variations between sites. After one day, leaf-deposited SVOCs were mainly due to alcohols, N-containing compounds, carboxylic acids, esters and lactones, while ketones, diketones and hydrocarbons compounds gained relevance after one week, and phenol compounds after one month. As leaf-deposited SVOCs became overall more oxidized throughout exposure time, SVOCs transformation or degradation at the leaf surface is suggested to be an important phenomenon. This study confirmed the applicability of GCxGC-TOFMS to analyze SVOCs from leaf washing solutions, further research should include validation of the methodology and comparison with atmospheric organic pollutants.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000449891300013 Publication Date 2018-09-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0045-6535; 1879-1298 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.208 Times cited Open Access  
  Notes ; The authors thank the Flemish Environment Agency (VMM) for their collaboration and air quality data; Sam Dekkers and Jonathan Van Waeyenbergh for their help with sample collection. The study was performed using a study set-up funded by the Special Research Fund of the University of Antwerp (KPBOF 2014, no. FFB 140090 'Tree leaf surface properties as dynamic drivers of particulate matter-leaf interaction and phyllosphere microbial communities'). A.C. acknowledges the Research Foundation Flanders (FWO) for her SB PhD fellowship. ; Approved Most recent IF: 4.208  
  Call Number UA @ admin @ c:irua:153509 Serial 5692  
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Author Akbulut, S.; Cevik, U.; Van, A.A.; De Wael, K.; Van Grieken, R. pdf  doi
openurl 
  Title Precision and accuracy of ST-EDXRF performance for As determination comparing with ICP-MS and evaluation of As deviation in the soil media Type A1 Journal article
  Year 2014 Publication Chemosphere Abbreviated Journal Chemosphere  
  Volume 96 Issue Pages 16-22  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract The present study was conducted to (i) determine the precision and accuracy of arsenic measurement in soil samples using ST-EDXRF by comparison with the results of ICP-MS analyses and (ii) identify the relationship of As concentration with soil characteristics. For the analysis of samples, inductively coupled plasma mass spectrometry (ICP-MS) and energy dispersive X-ray fluorescence spectrometry (EDXRF) were performed. According to the results found in the soil samples, the addition of HCl to HNO3, used for the digestion gave significant variations in the recovery of As. However, spectral interferences between peaks for As and Pb can affect detection limits and accuracy for XRF analysis. When comparing the XRF and ICP-MS results a correlation was observed with R2 = 0.8414. This means that using a ST-EDXRF spectrometer, it is possible to achieve accurate and precise analysis by the calibration of certified reference materials and choosing an appropriate secondary target. On the other hand, with regard to soil characteristics analyses, the study highlighted that As is mostly anthropogenically enriched in the studied area.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000328182200002 Publication Date 2013-08-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0045-6535; 1879-1298 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 4.208 Times cited 5 Open Access  
  Notes ; ; Approved Most recent IF: 4.208; 2014 IF: 3.340  
  Call Number UA @ admin @ c:irua:109437 Serial 5782  
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Author Goemans, M.; Clarysse, P.; Joannès, J.; de Clercq, P.; Lenaerts, S.; Matthys, K.; Boels, K. doi  openurl
  Title Catalytic Nox reduction with simultaneous dioxin and furan oxidation Type A1 Journal article
  Year 2004 Publication Chemosphere Abbreviated Journal Chemosphere  
  Volume 54 Issue 9 Pages 1357-1365  
  Keywords A1 Journal article  
  Abstract The engineering, construction, performance and running costs of a catalytic flue gas cleaning component in the low dust area of a municipal waste incinerator is discussed. For this purpose, the case study of a Flemish incineration plant is presented, covering the history, the design procedure of the catalyst, relevant process data and the financial aspects. A reliable PCDD/F-destruction by means of oxidation by the catalyst to typical values of 0.001 ng TEQ/Nm3 has been demonstrated. At the same time, NOx− and CO-emissions are reduced by 90% and 20% to about 50 mg/Nm3 and below 10 mg/Nm3, respectively.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000188293500011 Publication Date 2003-12-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0045-6535; 1879-1298 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles  
  Impact Factor (up) 4.208 Times cited Open Access  
  Notes Approved Most recent IF: 4.208; 2004 IF: 2.359  
  Call Number UA @ admin @ c:irua:82011 Serial 5931  
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