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Author Moretti, M.; Vanschoenwinkel, J.; Van Passel, S. pdf  doi
openurl 
  Title Accounting for externalities in cross-sectional economic models of climate change impacts Type A1 Journal article
  Year 2021 Publication Ecological Economics Abbreviated Journal Ecol Econ  
  Volume 185 Issue Pages 107058  
  Keywords A1 Journal article; Economics; Engineering Management (ENM)  
  Abstract Environmental effects and natural resources depletion associated with agriculture production affect the agriculture response to climate change. Traditional cross-sectional climate response models ignore this requirement. This research estimates the impact of climate on European agriculture using a continental scale Ricardian analysis. We correct farm income by accounting for resources (energy, fertilisers, pesticides, and water) use intensity and calculate the sustainable value for a sample of 9497 specialized field crop farms. Compared with the traditional Ricardian method, the marginal effects of temperature remain positive (but less positive) in Northern countries, while it leads to less damages in Southern countries when net revenue and farms? sustainable values are used as dependent variables. Accounting for the environmental effects and depletion of natural capital improves the ability of the Ricardian method to estimate agriculture climate response functions in the long run.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000647544700012 Publication Date 2021-04-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.965 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.965  
  Call Number UA @ admin @ c:irua:178955 Serial 6911  
Permanent link to this record
 

 
Author Nguyen, D.K.; Hoat, D.M.; Bafekry, A.; Van On, V.; Rivas-Silva, J.F.; Naseri, M.; Cocoletzi, G.H. pdf  doi
openurl 
  Title Theoretical prediction of the PtOX (X = S and Se) monolayers as promising optoelectronic and thermoelectric 2D materials Type A1 Journal article
  Year 2021 Publication Physica E-Low-Dimensional Systems & Nanostructures Abbreviated Journal Physica E  
  Volume 131 Issue Pages 114732  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract In this paper, two new monolayers, namely PtOS and PtOSe, are theoretically predicted using first-principles calculations. Structural, electronic, optical and thermoelectric properties are explored using full-potential linearized augmented plane-wave (FP-LAPW) method and the semiclassical Boltzmann transport theory. Predicted two-dimensional (2D) materials show good dynamical, thermodynamic and structural stability. Calculated electronic structures indicate the indirect gap semiconductor nature of the PtOS and PtOSe single layers with energy gap of 1.346(2.436) and 0.978(1.978) eV as calculated with the WC(HSE06) functional, respectively. Density of states spectra and valence charge distribution maps suggest a mix of covalent and ionic characters of the chemical bonds. 2D materials at hand exhibit good absorption property in the visible regime with coefficient value reaching the order of 105/cm, even much larger in the ultraviolet, suggesting the promising optoelectronic applicability. Finally, the thermoelectric parameters including electrical conductivity, thermal conductivity, Seebeck coefficient, power factor and figure of merit are determined and analyzed. Results indicate prospective thermoelectric performance of both considered single layers as demonstrated by large figure of merit close to unity. Our work introduces two new 2D multifunctional materials that may possess potential applications in the optoelectronic and thermoelectric nano-devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000647410700007 Publication Date 2021-03-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1386-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.221 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.221  
  Call Number UA @ admin @ c:irua:178346 Serial 7030  
Permanent link to this record
 

 
Author Bacaksiz, C.; Šabani, D.; Menezes, R.M.; Milošević, M.V. url  doi
openurl 
  Title Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling Type A1 Journal article
  Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 103 Issue 12 Pages 125418  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000646179300003 Publication Date 2021-03-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 18 Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; Approved Most recent IF: 3.836  
  Call Number CMT @ cmt @c:irua:177506 Serial 6756  
Permanent link to this record
 

 
Author Faraji, M.; Bafekry, A.; Gogova, D.; Hoat, D.M.; Ghergherehchi, M.; Chuong, N.V.; Feghhi, S.A.H. url  doi
openurl 
  Title Novel two-dimensional ZnO₂, CdO₂ and HgO₂ monolayers: a first-principles-based prediction Type A1 Journal article
  Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem  
  Volume 45 Issue Pages 9368-9374  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000645671700001 Publication Date 2021-04-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1144-0546 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.269 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.269  
  Call Number UA @ admin @ c:irua:178245 Serial 7006  
Permanent link to this record
 

 
Author Sebhatu, K.T.; Gezahegn, T.W.; Berhanu, T.; Maertens, M.; Van Passel, S.; D'Haese, M. url  doi
openurl 
  Title Exploring variability across cooperatives : economic performance of agricultural cooperatives in northern Ethiopia Type A1 Journal article
  Year 2021 Publication The international food and agribusiness management review Abbreviated Journal  
  Volume 24 Issue 3 Pages 397-419  
  Keywords A1 Journal article; Engineering Management (ENM)  
  Abstract The number of agricultural cooperatives increased quickly in Ethiopia since the 1990s. While many papers studied the impact of membership of Ethiopian cooperatives, not much is known on their performance. This study takes a cooperative-level perspective which is unique in an African context. It compares the economic performance proxied by sales revenue and profit of a wide range of agricultural cooperatives in northern Ethiopia. Data were collected from 511 agricultural cooperatives in 12 districts of Tigray. The contributing factors of the performance are analyzed with Ordinary Least Squares regression (OLS) and Heckman selection models. Our results underscore the importance of membership size, total assets, presence of conflict among members, and union membership. Chairperson characteristics and the internal organization of a cooperative seem to be less correlated to performance.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000645416400002 Publication Date 2021-03-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1096-7508; 1559-2448 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:179025 Serial 6923  
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Author Akamine, H.; Mitsuhara, M.; Nishida, M.; Samaee, V.; Schryvers, D.; Tsukamoto, G.; Kunieda, T.; Fujii, H. pdf  url
doi  openurl
  Title Precipitation behaviors in Ti-2.3 Wt Pct Cu alloy during isothermal and two-step aging Type A1 Journal article
  Year 2021 Publication Metallurgical And Materials Transactions A-Physical Metallurgy And Materials Science Abbreviated Journal Metall Mater Trans A  
  Volume 52 Issue Pages 2760-2772  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Time evolution of precipitates related to age-hardening in Ti-2.3 wt pct Cu alloys was investigated by electron microscopy. In isothermal aging at 723 K, the hardness increases continuously owing to precipitation strengthening, whereas in two-step aging where the aging temperature is switched from 673 K to 873 K after 100 hours, the hardness is found to drastically drop after the aging temperature switches. In isothermal aging, metastable and stable precipitates are independently nucleated, whereas characteristic V-shaped clusters of precipitates are observed during the two-step aging. It is revealed by atomic-scale observations that the V-shaped clusters are composed of metastable and stable precipitates and each type of precipitate has a different orientation relationship with the alpha phase: (10 (3) over bar)//(0001)(alpha) and [0 (1) over bar0]//respectively. The drop in hardness during two-step aging can be explained by a synergistic effect of decreased precipitation strengthening and solid solution strengthening. (C) The Minerals, Metals & Materials Society and ASM International 2021  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000644823000001 Publication Date 2021-04-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1073-5623 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 1.874 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 1.874  
  Call Number UA @ admin @ c:irua:178222 Serial 6786  
Permanent link to this record
 

 
Author Conti, S.; Saberi-Pouya, S.; Perali, A.; Virgilio, M.; Peeters, F.M.; Hamilton, A.R.; Scappucci, G.; Neilson, D. url  doi
openurl 
  Title Electron-hole superfluidity in strained Si/Ge type II heterojunctions Type A1 Journal article
  Year 2021 Publication npj Quantum Materials Abbreviated Journal  
  Volume 6 Issue 1 Pages 41  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Excitons are promising candidates for generating superfluidity and Bose-Einstein condensation (BEC) in solid-state devices, but an enabling material platform with in-built band structure advantages and scaling compatibility with industrial semiconductor technology is lacking. Here we predict that spatially indirect excitons in a lattice-matched strained Si/Ge bilayer embedded into a germanium-rich SiGe crystal would lead to observable mass-imbalanced electron-hole superfluidity and BEC. Holes would be confined in a compressively strained Ge quantum well and electrons in a lattice-matched tensile strained Si quantum well. We envision a device architecture that does not require an insulating barrier at the Si/Ge interface, since this interface offers a type II band alignment. Thus the electrons and holes can be kept very close but strictly separate, strengthening the electron-hole pairing attraction while preventing fast electron-hole recombination. The band alignment also allows a one-step procedure for making independent contacts to the electron and hole layers, overcoming a significant obstacle to device fabrication. We predict superfluidity at experimentally accessible temperatures of a few Kelvin and carrier densities up to similar to 6 x 10(10) cm(-2), while the large imbalance of the electron and hole effective masses can lead to exotic superfluid phases.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000642904200001 Publication Date 2021-04-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2397-4648 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 9 Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:178226 Serial 6984  
Permanent link to this record
 

 
Author Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. url  doi
openurl 
  Title A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study Type A1 Journal article
  Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem  
  Volume 45 Issue 18 Pages 8291-8296  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000642436200001 Publication Date 2021-03-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1144-0546 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.269 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.269  
  Call Number UA @ admin @ c:irua:178300 Serial 6964  
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 (down) 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 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 Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Fadlallah, M.M.; Stampfl, C.; Ghergherehchi, M.; Mushtaq, M.; Feghhi, S.A.H.; Gogova, D. url  doi
openurl 
  Title Semiconducting chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula with outstanding properties : a first-principles calculation study Type A1 Journal article
  Year 2021 Publication ACS Omega Abbreviated Journal  
  Volume 6 Issue 14 Pages 9433-9441  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Very recently, a new class of the multicationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula has been successfully fabricated and characterized experimentally [Zihao Deng et al., Chem. Mater. 32, 6070 (2020)]. Motivated by the recent experiment, herein, we perform density functional theory-based first-principles calculations in order to investigate the structural, mechanical, electronic, optical, and thermoelectric properties. The calculations of the cohesive energy and elasticity parameters indicate that the alloy is stable. Also, the mechanical study shows that the alloy has a brittle nature. The GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4 eV (0.3 eV using spin-orbit coupling effect). The optical analysis illustrates that the first peak of Im(epsilon) for the GeSnPbSSeTe alloy along all polarization directions is located in the visible range of the spectrum which renders it a promising material for applications in optical and electronic devices. Interestingly, we find an optically anisotropic character of this system which is highly desirable for the design of polarization-sensitive photodetectors. We have accurately predicted the thermoelectric coefficients and have calculated a large power factor value of 3.7 x 10(11) W m(-1) K-2 s(-1) for p-type. The high p-type power factor is originated from the multiple valleys near the valence band maxima. The anisotropic results of the optical and transport properties are related to the specific tetragonal alloy unit cell.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000640649500012 Publication Date 2021-03-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2470-1343 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:178395 Serial 7017  
Permanent link to this record
 

 
Author Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. url  doi
openurl 
  Title Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation Type A1 Journal article
  Year 2021 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys  
  Volume 129 Issue 15 Pages 155103  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000640620400003 Publication Date 2021-04-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:178233 Serial 6981  
Permanent link to this record
 

 
Author Parrilla, M.; Montiel, F.N.; Van Durme, F.; De Wael, K. pdf  url
doi  openurl
  Title Derivatization of amphetamine to allow its electrochemical detection in illicit drug seizures Type A1 Journal article
  Year 2021 Publication Sensors And Actuators B-Chemical Abbreviated Journal Sensor Actuat B-Chem  
  Volume 337 Issue Pages 129819  
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Amphetamine (AMP) is posing critical issues in our society being one of the most encountered drugs-of-abuse in the current illicit market. The continuous drug production in Europe urges the development of new tools for the rapid on-site determination of illicit drugs such as AMP. However, the direct electrochemical detection of AMP is a challenge because the molecule is non-electroactive at the potential window of conventional graphite SPEs. For this reason, a derivatization step is needed to convert the primary amine into an electroactive oxidizable group. Herein, the rapid electrochemical detection of AMP in seized samples based on the derivatization by 1,2-naphthoquinone-4-sulfonate (NQS) is presented by using square wave voltammetry (SWV) at graphite screen-printed electrodes (SPEs). First, a detailed optimization of the key parameters and the analytical performance is provided. The method showed a sensitivity of 7.9 µA mM-1 within a linear range from 50 to 500 µM, a limit of detection of 22.2 µM, and excellent reproducibility (RSD = 4.3%, n = 5 at 500 µM). Subsequently, the effect of NQS on common cutting agents for the selective detection of AMP is addressed. The comparison of the method with drugs-of-abuse containing secondary and tertiary amines confirms the selectivity of the method. Finally, the concept is applied to quantify AMP in 20 seized samples provided by forensic laboratories, exhibiting an accuracy of 97.3 ± 10.5%. Overall, the fast analysis of samples with the electrochemical profiling of derivatized AMP exhibits a straightforward on-site screening aiming to facilitate the tasks of law enforcement agents in the field.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000640386500001 Publication Date 2021-03-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0925-4005 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.401 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 5.401  
  Call Number UA @ admin @ c:irua:176353 Serial 7762  
Permanent link to this record
 

 
Author Baly, L.; Quesada, I.; Murray, A.S.; Martin, G.; van Espen, P.; Arteche, R.; Jain, M. pdf  doi
openurl 
  Title Modeling the charge deposition in quartz grains during natural irradiation and its influence on the optically stimulated luminescence signal Type A1 Journal article
  Year 2021 Publication Radiation Measurements Abbreviated Journal Radiat Meas  
  Volume 142 Issue Pages 106564  
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract The rate of charge deposition in quartz grains irradiated in natural conditions is computed by radiation transport modeling. Quartz luminescence models are modified with the addition of the resulting charge deposition term, and the influence of this process on the optically stimulated luminescence (OSL) signal is analyzed. The results indicate that the charge deposition occurring in the quartz grain during the time of residence within rock could lead to the depletion of trapped holes in the recombination centres. For the two different quartz models investigated here, complete depletion is expected to occur for rock ages between 500 Ma and 1100 Ma. It is predicted that for sedimentary quartz derived from such rocks, the OSL signal is dominated by the slow component. It was also found that the shape and saturation level of the natural sensitivity-corrected dose response curve (DRC) of quartz is affected by the charge deposition; specifically, a linear reduction of the saturation level with the age of the rock is observed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000639160300003 Publication Date 2021-03-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1350-4487 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.442 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 1.442  
  Call Number UA @ admin @ c:irua:178307 Serial 8265  
Permanent link to this record
 

 
Author Bafekry, A.; Sarsari, I.A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Nguyen, V.; Ghergherehchi, M. url  doi
openurl 
  Title Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures Type A1 Journal article
  Year 2021 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett  
  Volume 118 Issue 14 Pages 143102  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this Letter, we explore the lattice, dynamical stability, and electronic and magnetic properties of FeTe bulk and FeX (X=S, Se, Te) monolayers using the density functional calculations. The phonon dispersion relation, elastic stability criteria, and cohesive energy results show the stability of studied FeX monolayers. The mechanical properties reveal that all FeX monolayers have a brittle nature. Furthermore, these structures are stable as we move down the 6A group in the periodic table, i.e., from S, Se, and Te. The stability and work function decrease as the electronegativity decreases. The spin-polarized electronic structures demonstrate that the FeTe monolayer has a total magnetization of 3.8 mu (B), which is smaller than the magnetization of FeTe bulk (4.7 mu (B)). However, FeSe and FeS are nonmagnetic monolayers. The FeTe monolayer can be a good candidate material for spin filter applications due to its electronic and magnetic properties. This study highlights the bright prospect for the application of FeX monolayers in electronic structures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000637703700001 Publication Date 2021-04-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.411  
  Call Number UA @ admin @ c:irua:177731 Serial 6985  
Permanent link to this record
 

 
Author Reyntjens, P.D.; Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. pdf  doi
openurl 
  Title Ab-initio study of magnetically intercalated Tungsten diselenide Type P1 Proceeding
  Year 2020 Publication International Conference on Simulation of Semiconductor Processes and Devices : [proceedings] T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 23-OCT 06, 2020 Abbreviated Journal  
  Volume Issue Pages 97-100  
  Keywords P1 Proceeding; Condensed Matter Theory (CMT)  
  Abstract We theoretically investigate the effect of intercalation of third row transition metals (Co, Cr, Fe, Mn, Ti and V) in the layers of WSe2. Using density functional theory (DFT), we investigate the structural stability. We also compute the DFT energies of various magnetic spin configurations. Using these energies, we construct a Heisenberg Hamiltonian and perform a Monte Carlo study on each WSe2 + intercalant system to estimate the Curie or Neel temperature. We find ferromagnetic ground states for Ti and Cr intercalation, with Curie temperatures of 31K and 225K, respectively. In Fe-intercalated WSe2, we predict that antiferromagnetic ordering is present up to 564K. For V intercalation, we find that the system exhibits a double phase transition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000636981000025 Publication Date 2020-11-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 978-4-86348-763-5 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:178345 Serial 7402  
Permanent link to this record
 

 
Author Vishwakarma, M.; Kumar, M.; Hendrickx, M.; Hadermann, J.; Singh, A.P.; Batra, Y.; Mehta, B.R. pdf  url
doi  openurl
  Title Enhancing the hydrogen evolution properties of kesterite absorber by Si-doping in the surface of CZTS thin film Type A1 Journal article
  Year 2021 Publication Advanced Materials Interfaces Abbreviated Journal Adv Mater Interfaces  
  Volume Issue Pages 2002124  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract In this work, the effects of Si-doping in Cu2ZnSnS4 are examined computationally and experimentally. The density functional theory calculations show that an increasing concentration of Si (from x = 0 to x = 1) yields a band gap rise due to shifting of the conduction band minimum towards higher energy states in the Cu2Zn(Sn1-xSix)S-4. CZTSiS thin film prepared by co-sputtering process shows Cu2Zn(Sn1-xSix)S-4 (Si-rich) and Cu2ZnSnS4 (S-rich) kesterite phases on the surface and in the bulk of the sample, respectively. A significant change in surface electronic properties is observed in CZTSiS thin film. Si-doping in CZTS inverts the band bending at grain-boundaries from downward to upward and the Fermi level of CZTSiS shifts upward. Further, the coating of the CdS and ZnO layer improves the photocurrent to approximate to 5.57 mA cm(-2) at -0.41 V-RHE in the CZTSiS/CdS/ZnO sample, which is 2.39 times higher than that of pure CZTS. The flat band potential increases from CZTS approximate to 0.43 V-RHE to CZTSiS/CdS/ZnO approximate to 1.31 V-RHE indicating the faster carrier separation process at the electrode-electrolyte interface in the latter sample. CdS/ZnO layers over CZTSiS significantly reduce the charge transfer resistance at the semiconductor-electrolyte interface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000635804900001 Publication Date 2021-04-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2196-7350 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.279 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.279  
  Call Number UA @ admin @ c:irua:177688 Serial 6780  
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Author Stefan, G.; Hosu, O.; De Wael, K.; Jesus Lobo-Castanon, M.; Cristea, C. pdf  doi
openurl 
  Title Aptamers in biomedicine : selection strategies and recent advances Type A1 Journal article
  Year 2021 Publication Electrochimica Acta Abbreviated Journal Electrochim Acta  
  Volume 376 Issue Pages 137994  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Aptamers have come in the spotlight as bio-mimetic molecular recognition elements in the field of biomedicine due to various applications in diagnostics, drug delivery, therapeutics, and pharmaceutical analysis. Aptamers are composed of nucleic acid strands (DNA or RNA) that can specifically interact in a three-dimensional tailored design with the target molecule. The basic method to generate aptamers is Systematic Evolution of Ligands by Exponential Enrichment (SELEX). Recent technological advances in aptamer selection allow for faster and cheaper production of a new generation of high-affinity aptamers compared to the traditional SELEX, which can last up to several months. Rigorous characterization performed by multiple research groups endorsed several well-defined aptamer sequences. Binding affinity, nature of the biomolecular interactions and structural characterization are of paramount importance for aptamer screening and development of applications. However, remarkable challenges still need to be dealt with before the aptamers can make great contributions to the biomedical field. Poor specificity and sensitivity, questionable clinical use, low drug loading, in vivo stability and toxicity are only some of the identified challenges. This review accounts for the 30th celebration of the SELEX technology underlining the most important aptamers' achievements in the biomedical field within mostly the past five years. Aptamers' advantages over antibodies are discussed. Because of potential clinical translational utility, insights of remarkable developments in aptamer-based methods for diagnosis and monitoring of disease biomarkers and pharmaceuticals are discussed focusing on the recent studies (2015-2020). The current challenges and promising opportunities for aptamers for therapeutic and theragnostic purposes are also presented. (C) 2021 Elsevier Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000634761900003 Publication Date 2021-02-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0013-4686 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.798 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.798  
  Call Number UA @ admin @ c:irua:177677 Serial 7491  
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Author Bhaskar, G.; Gvozdetskyi, V.; Batuk, M.; Wiaderek, K.M.; Sun, Y.; Wang, R.; Zhang, C.; Carnahan, S.L.; Wu, X.; Ribeiro, R.A.; Bud'ko, S.L.; Canfield, P.C.; Huang, W.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J., V pdf  doi
openurl 
  Title Topochemical deintercalation of Li from layered LiNiB : toward 2D MBene Type A1 Journal article
  Year 2021 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume 143 Issue 11 Pages 4213-4223  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li similar to 0.5NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state Li-7 and B-1(1) NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of (Li similar to 0.5NiB) and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB](2) and Li[NiB](3) compositions. The crystal structure of Li similar to 0.5NiB is best described as an intergrowth of the ordered single [NiB], double [NiB](2), or triple [NiB](3) layers alternating with single Li layers; this explains its structural complexity. The formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperature-independent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li similar to 0.5NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000634761500021 Publication Date 2021-03-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.858 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 13.858  
  Call Number UA @ admin @ c:irua:177697 Serial 6790  
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Author Dragan, A.-M.; Truta, F.M.; Tertis, M.; Florea, A.; Schram, J.; Cernat, A.; Feier, B.; De Wael, K.; Cristea, C.; Oprean, R. url  doi
openurl 
  Title Electrochemical fingerprints of illicit drugs on graphene and multi-walled carbon nanotubes Type A1 Journal article
  Year 2021 Publication Frontiers In Chemistry Abbreviated Journal Front Chem  
  Volume 9 Issue Pages 641147  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Illicit drugs use and abuse remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of emerging pollutants as their consumption increased tremendously in recent years. Nanomaterials have gained much attention over the last decade in the development of sensors for a myriad of applications. The applicability of these nanomaterials, functionalized or not, significantly increases and it is therefore highly suitable for use in the detection of illicit drugs. We have assessed the suitability of various nanoplatforms, such as graphene (GPH), multi-walled carbon nanotubes (MWCNTs), gold nanoparticles (AuNPs) and platinum nanoparticles (PtNPs) for the electrochemical detection of illicit drugs. GPH and MWCNTs were chosen as the most suitable platforms and cocaine, 3,4-methylendioxymethamfetamine (MDMA), 3-methylmethcathinone (MMC) and alpha-pyrrolidinovalerophenone (PVP) were tested. Due to the hydrophobicity of the nanomaterials-based platforms which led to low signals, two strategies were followed namely, pretreatment of the electrodes in sulfuric acid by cyclic voltammetry and addition of Tween 20 to the detection buffer. Both strategies led to an increase in the oxidation signal of illicit drugs. Binary mixtures of illicit drugs with common adulterants found in street samples were also investigated. The proposed strategies allowed the sensitive detection of illicit drugs in the presence of most adulterants. The suitability of the proposed sensors for the detection of illicit drugs in spiked wastewaters was finally assessed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000634708900001 Publication Date 2021-03-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2296-2646 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.994 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.994  
  Call Number UA @ admin @ c:irua:177704 Serial 7861  
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Author Bagiński, M.; Pedrazo-Tardajos, A.; Altantzis, T.; Tupikowska, M.; Vetter, A.; Tomczyk, E.; Suryadharma, R.N.S.; Pawlak, M.; Andruszkiewicz, A.; Górecka, E.; Pociecha, D.; Rockstuhl, C.; Bals, S.; Lewandowski, W. url  doi
openurl 
  Title Understanding and Controlling the Crystallization Process in Reconfigurable Plasmonic Superlattices Type A1 Journal article
  Year 2021 Publication Acs Nano Abbreviated Journal Acs Nano  
  Volume Issue Pages acsnano.0c09746  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract The crystallization of nanomaterials is a primary source of solid-state, photonic structures. Thus, a detailed understanding of this process is of paramount importance for the successful application of photonic nanomaterials in emerging optoelectronic technologies. While colloidal crystallization has been thoroughly studied, for example, with advanced in situ electron microscopy methods, the noncolloidal crystallization (freezing) of nanoparticles (NPs) remains so far unexplored. To fill this gap, in this work, we present proof-of principle experiments decoding a crystallization of reconfigurable assemblies of NPs at a solid state. The chosen material corresponds to an excellent testing bed, as it enables both in situ and ex situ investigation using X-ray diffraction (XRD), transmission electron microscopy (TEM), high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), atomic force microscopy (AFM), and optical spectroscopy in visible and ultraviolet range (UV−vis) techniques. In particular, ensemble measurements with small-angle XRD highlighted the dependence of the correlation length in the NPs assemblies on the number of heating/cooling cycles and the rate of cooling. Ex situ TEM imaging further supported these results by revealing a dependence of domain size and structure on the sample preparation route and by showing we can control the domain size over 2 orders of magnitude. The application of HAADF-STEM tomography, combined with in situ thermal control, provided three-dimensional single-particle level information on the positional order evolution within assemblies. This combination of real and reciprocal space provides insightful information on the anisotropic, reversibly reconfigurable assemblies of NPs. TEM measurements also highlighted the importance of interfaces in the polydomain structure of nanoparticle solids, allowing us to understand experimentally observed differences in UV−vis extinction spectra of the differently prepared crystallites. Overall, the obtained results show that the combination of in situ heating HAADF-STEM tomography with XRD and ex situ TEM techniques is a powerful approach to study nanoparticle freezing processes and to reveal the crucial impact of disorder in the solid-state aggregates of NPs on their plasmonic properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000634569100101 Publication Date 2021-02-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 10 Open Access OpenAccess  
  Notes Ministerstwo Nauki i Szkolnictwa Wyzszego, 0112/DIA/2019/48 ; European Commission, 731019 E171000009 (EUSMI) ; Narodowe Centrum Nauki, 2016/21/N/ST5/03356 ; Deutsche Forschungsgemeinschaft, RO 3640/12-1 ; Fundacja na rzecz Nauki Polskiej, First TEAM2016–2/15 ; European Research Council, 815128 (REALNANO) ; sygma; Approved Most recent IF: 13.942  
  Call Number EMAT @ emat @c:irua:175872 Serial 6673  
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Author Kaliyappan, P.; Paulus, A.; D’Haen, J.; Samyn, P.; Uytdenhouwen, Y.; Hafezkhiabani, N.; Bogaerts, A.; Meynen, V.; Elen, K.; Hardy, A.; Van Bael, M.K. pdf  url
doi  openurl
  Title Probing the impact of material properties of core-shell SiO₂@TiO₂ spheres on the plasma-catalytic CO₂ dissociation using a packed bed DBD plasma reactor Type A1 Journal article
  Year 2021 Publication Journal Of Co2 Utilization Abbreviated Journal J Co2 Util  
  Volume 46 Issue Pages 101468  
  Keywords A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma catalysis, a promising technology for conversion of CO2 into value-added chemicals near room temperature, is gaining increasing interest. A dielectric barrier discharge (DBD) plasma has attracted attention due to its simple design and operation at near ambient conditions, ease to implement catalysts in the plasma zone and upscaling ability to industrial applications. To improve its main drawbacks, being relatively low conversion and energy efficiency, a packing material is used in the plasma discharge zone of the reactor, sometimes decorated by a catalytic material. Nevertheless, the extent to which different properties of the packing material influence plasma performance is still largely unexplored and unknown. In this study, the particular effect of synthesis induced differences in the morphology of a TiO2 shell covering a SiO2 core packing material on the plasma conversion of CO2 is studied. TiO2 has been successfully deposited around 1.6–1.8 mm sized SiO2 spheres by means of spray coating, starting from aqueous citratoperoxotitanate(IV) precursors. Parameters such as concentration of the Ti(IV) precursor solutions and addition of a binder were found to affect the shells’ properties and surface morphology and to have a major impact on the CO2 conversion in a packed bed DBD plasma reactor. Core-shell SiO2@TiO2 obtained from 0.25 M citratoperoxotitante(IV) precursors with the addition of a LUDOX binder showed the highest CO2 conversion 37.7% (at a space time of 70 s corresponding to an energy efficiency of 2%) and the highest energy efficiency of 4.8% (at a space time of 2.5 s corresponding to a conversion of 3%).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000634280300004 Publication Date 2021-02-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2212-9820 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.292 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.292  
  Call Number UA @ admin @ c:irua:175958 Serial 6773  
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Author Chekol Zewdie, M.; Moretti, M.; Tenessa, D.B.; Ayele, Z.A.; Nyssen, J.; Tsegaye, E.A.; Minale, A.S.; Van Passel, S. url  doi
openurl 
  Title Agricultural technical efficiency of smallholder farmers in Ethiopia : a stochastic frontier approach Type A1 Journal article
  Year 2021 Publication Land Abbreviated Journal  
  Volume 10 Issue 3 Pages 246  
  Keywords A1 Journal article; Engineering Management (ENM)  
  Abstract In the past decade, to improve crop production and productivity, Ethiopia has embarked on an ambitious irrigation farming expansion program and has introduced new large- and small-scale irrigation initiatives. However, in Ethiopia, poverty remains a challenge, and crop productivity per unit area of land is very low. Literature on the technical efficiency (TE) of large-scale and small-scale irrigation user farmers as compared to the non-user farmers in Ethiopia is also limited. Investigating smallholder farmers' TE level and its principal determinants is very important to increase crop production and productivity and to improve smallholder farmers' livelihood and food security. Using 1026 household-level cross-section data, this study adopts a technology flexible stochastic frontier approach to examine agricultural TE of large-scale irrigation users, small-scale irrigation users and non-user farmers in Ethiopia. The results indicate that, due to poor extension services and old-style agronomic practices, the mean TE of farmers is very low (44.33%), implying that there is a wider room for increasing crop production in the study areas through increasing the TE of smallholder farmers without additional investment in novel agricultural technologies. Results also show that large-scale irrigation user farmers (21.05%) are less technically efficient than small-scale irrigation user farmers (60.29%). However, improving irrigation infrastructure shifts the frontier up and has a positive impact on smallholder farmers' output.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000633846200001 Publication Date 2021-03-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2073-445x ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:177647 Serial 6913  
Permanent link to this record
 

 
Author Fu, Y.; Ding, L.; Singleton, M.L.; Idrissi, H.; Hermans, S. pdf  doi
openurl 
  Title Synergistic effects altering reaction pathways : the case of glucose hydrogenation over Fe-Ni catalysts Type A1 Journal article
  Year 2021 Publication Applied Catalysis B-Environmental Abbreviated Journal Appl Catal B-Environ  
  Volume 288 Issue Pages 119997  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Carbon black (CB) supported Ni, Fe, or Fe-Ni alloy catalysts were synthesized by sol-gel to elucidate the reaction pathways over each catalyst, as well as synergistic effects in glucose to sorbitol hydrogenation. The bimetallic materials presented small and alloyed nanoparticles that were richer in reduced metallic sites at the surface than their monometallic counterparts. Glucose isomerization to fructose was favoured over Fe/CB, while glucose hydrogenation to sorbitol is the dominating pathway over Ni/CB catalyst. By contrast, sorbitol production was promoted and undesired isomerization was suppressed when Fe and Ni formed a nanoalloy. In addition, the alloy catalyst presented better stability than the corresponding monometallic catalyst. A comparison with a mechanical mixture of Fe/CB and Ni/CB monometallic catalysts demonstrated the synergy at the nanoscale in the alloy. By comparing different Fe:Ni ratios, the 1:1 formulation was identified as the best compromise to achieve a high activity while maintaining high sorbitol selectivity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000632996500002 Publication Date 2021-02-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0926-3373 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.446 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 9.446  
  Call Number UA @ admin @ c:irua:177621 Serial 6789  
Permanent link to this record
 

 
Author Agrawal, S.; Weissbrodt, D.G.; Annavajhala, M.; Jensen, M.M.; Arroyo, J.M.C.; Wells, G.; Chandran, K.; Vlaeminck, S.E.; Terada, A.; Smets, B.F.; Lackner, S. pdf  url
doi  openurl
  Title Time to act–assessing variations in qPCR analyses in biological nitrogen removal with examples from partial nitritation/anammox systems Type A1 Journal article
  Year 2021 Publication Water Research Abbreviated Journal Water Res  
  Volume 190 Issue Pages 116604  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Quantitative PCR (qPCR) is broadly used as the gold standard to quantify microbial community fractions in environmental microbiology and biotechnology. Benchmarking efforts to ensure the comparability of qPCR data for environmental bioprocesses are still scarce. Also, for partial nitritation/anammox (PN/A) systems systematic investigations are still missing, rendering meta-analysis of reported trends and generic insights potentially precarious. We report a baseline investigation of the variability of qPCR-based analyses for microbial communities applied to PN/A systems. Round-robin testing was performed for three PN/A biomass samples in six laboratories, using the respective in-house DNA extraction and qPCR protocols. The concentration of extracted DNA was significantly different between labs, ranged between 2.7 and 328 ng mg−1 wet biomass. The variability among the qPCR abundance data of different labs was very high (1−7 log fold) but differed for different target microbial guilds. DNA extraction caused maximum variation (3–7 log fold), followed by the primers (1–3 log fold). These insights will guide environmental scientists and engineers as well as treatment plant operators in the interpretation of qPCR data.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000632807700001 Publication Date 2020-11-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0043-1354; 1879-2448 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.942 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 6.942  
  Call Number UA @ admin @ c:irua:173838 Serial 8672  
Permanent link to this record
 

 
Author Daems, E.; Moro, G.; Berghmans, H.; Moretto, L.M.; Dewilde, S.; Angelini, A.; Sobott, F.; De Wael, K. pdf  url
doi  openurl
  Title Native mass spectrometry for the design and selection of protein bioreceptors for perfluorinated compounds Type A1 Journal article
  Year 2021 Publication Analyst Abbreviated Journal Analyst  
  Volume 146 Issue 6 Pages 2065-2073  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Biosensing platforms are answering the increasing demand for analytical tools for environmental monitoring of small molecules, such as per- and polyfluoroalkyl substances (PFAS). By transferring toxicological findings in bioreceptor design we can develop innovative pathways for biosensor design. Indeed, toxicological studies provide fundamental information about PFAS-biomolecule complexes that can help evaluate the applicability of the latter as bioreceptors. The toolbox of native mass spectrometry (MS) can support this evaluation, as shown by the two case studies reported in this work. The analysis of model proteins’ (i.e. albumin, haemoglobin, cytochrome c and neuroglobin) interactions with well-known PFAS, such as perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS), demonstrated the potential of this native MS screening approach. In the first case study, untreated albumin and delipidated albumin were compared in the presence and absence of PFOA confirming that the delipidation step increases albumin affinity for PFOA without affecting protein stability. In the second case study, the applicability of our methodology to identify potential bioreceptors for PFOS/PFOA was extended to other proteins. Structurally related haemoglobin and neuroglobin revealed a 1 : 1 complex, whereas no binding was observed for cytochrome c. These studies have value as a proof-of-concept for a general application of native MS to identify bioreceptors for toxic compounds.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000631575100031 Publication Date 2021-01-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2654; 1364-5528 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.885 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.885  
  Call Number UA @ admin @ c:irua:177074 Serial 8294  
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Author Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W. url  doi
openurl 
  Title Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects Type A1 Journal article
  Year 2021 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 154 Issue 4 Pages 044702  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000630495600001 Publication Date 2021-01-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited Open Access OpenAccess  
  Notes This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. Approved Most recent IF: 2.965  
  Call Number EMAT @ emat @c:irua:177566 Serial 6748  
Permanent link to this record
 

 
Author Do, M.T.; Gauquelin, N.; Nguyen, M.D.; Blom, F.; Verbeeck, J.; Koster, G.; Houwman, E.P.; Rijnders, G. url  doi
openurl 
  Title Interface degradation and field screening mechanism behind bipolar-cycling fatigue in ferroelectric capacitors Type A1 Journal article
  Year 2021 Publication Apl Materials Abbreviated Journal Apl Mater  
  Volume 9 Issue 2 Pages 021113  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Polarization fatigue, i.e., the loss of polarization of ferroelectric capacitors upon field cycling, has been widely discussed as an interface related effect. However, mechanism(s) behind the development of fatigue have not been fully identified. Here, we study the fatigue mechanisms in Pt/PbZr0.52Ti0.48O3/SrRuO3 (Pt/PZT/SRO) capacitors in which all layers are fabricated by pulsed laser deposition without breaking the vacuum. With scanning transmission electron microscopy, we observed that in the fatigued capacitor, the Pt/PZT interface becomes structurally degraded, forming a 5 nm-10 nm thick non-ferroelectric layer of crystalline ZrO2 and diffused Pt grains. We then found that the fatigued capacitors can regain the full initial polarization switching if the externally applied field is increased to at least 10 times the switching field of the pristine capacitor. These findings suggest that polarization fatigue is driven by a two-step mechanism. First, the transient depolarization field that repeatedly appears during the domain switching under field cycling causes decomposition of the metal/ferroelectric interface, resulting in a non-ferroelectric degraded layer. Second, this interfacial non-ferroelectric layer screens the external applied field causing an increase in the coercive field beyond the usually applied maximum field and consequently suppresses the polarization switching in the cycled capacitor. Our work clearly confirms the key role of the electrode/ferroelectric interface in the endurance of ferroelectric-based devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000630052100006 Publication Date 2021-02-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2166-532x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.335 Times cited 5 Open Access OpenAccess  
  Notes This work was supported by the Nederlandse Organisatie voor Wetenschappelijk Onderzoek through Grant No. F62.3.15559. The Qu-Ant-EM microscope and the direct electron detector were partly funded by the Hercules fund from the Flemish Government. N.G. and J.V. acknowledge funding from the GOA project “Solarpaint” of the University of Antwerp. This work has also received funding from the European Union's Horizon 2020 research and innovation program under Grant No. 823717-ESTEEM3. We acknowledge D. Chezganov for his useful insights. Approved Most recent IF: 4.335  
  Call Number UA @ admin @ c:irua:177663 Serial 6783  
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Author Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. url  doi
openurl 
  Title Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk Type A1 Journal article
  Year 2021 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 154 Issue 11 Pages 114503  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000629831900001 Publication Date 2021-03-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 13 Open Access OpenAccess  
  Notes Approved Most recent IF: 2.965  
  Call Number UA @ admin @ c:irua:177579 Serial 6967  
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Author Jardali, F.; Van Alphen, S.; Creel, J.; Ahmadi Eshtehardi, H.; Axelsson, M.; Ingels, R.; Snyders, R.; Bogaerts, A. pdf  url
doi  openurl
  Title NOxproduction in a rotating gliding arc plasma: potential avenue for sustainable nitrogen fixation Type A1 Journal article
  Year 2021 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 23 Issue 4 Pages 1748-1757  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The fast growing world population demands food to survive, and nitrogen-based fertilizers are essential to ensure sufficient food production. Today, fertilizers are mainly produced from non-sustainable fossil fuels<italic>via</italic>the Haber–Bosch process, leading to serious environmental problems. We propose here a novel rotating gliding arc plasma, operating in air, for direct NO<sub>x</sub>production, which can yield high nitrogen content organic fertilizers without pollution associated with ammonia emission. We explored the efficiency of NO<sub>x</sub>production in a wide range of feed gas ratios, and for two arc modes: rotating and steady. When the arc is in steady mode, record-value NO<sub>x</sub>concentrations up to 5.5% are achieved which are 1.7 times higher than the maximum concentration obtained by the rotating arc mode, and with an energy consumption of 2.5 MJ mol<sup>−1</sup>(or<italic>ca.</italic>50 kW h kN<sup>−1</sup>);<italic>i.e.</italic>the lowest value so far achieved by atmospheric pressure plasma reactors. Computer modelling, using a combination of five different complementary approaches, provides a comprehensive picture of NO<sub>x</sub>formation in both arc modes; in particular, the higher NO<sub>x</sub>production in the steady arc mode is due to the combined thermal and vibrationally-promoted Zeldovich mechanisms.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000629630600021 Publication Date 2021-01-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9262 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.125 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, GoF9618n 30505023 ; H2020 European Research Council, 810182 ; This research was supported by a Bilateral Project with N2 Applied, the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182 – SCOPE ERC Synergy project). 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 thank J.-L. Liu for the RGA design, L. Van ‘t dack and K. Leyssens for MS calibration and practical support, and K. Van ‘t Veer for the fruitful discussions on plasma kinetic modelling and for calculating the electron energy losses. Approved Most recent IF: 9.125  
  Call Number PLASMANT @ plasmant @c:irua:176022 Serial 6678  
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Author Van Schoubroeck, S.; Thomassen, G.; Van Passel, S.; Malina, R.; Springael, J.; Lizin, S.; Venditti, R.A.; Yao, Y.; Van Dael, M. pdf  url
doi  openurl
  Title An integrated techno-sustainability assessment (TSA) framework for emerging technologies Type A1 Journal article
  Year 2021 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 23 Issue 4 Pages 1700-1715  
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract A better understanding of the drivers of the economic, environmental, and social sustainability of emerging (biobased) technologies and products in early development phases can help decision-makers to identify sustainability hurdles and opportunities. Furthermore, it guides additional research and development efforts and investment decisions, that will, ultimately, lead to more sustainable products and technologies entering a market. To this end, this study developed a novel techno-sustainability assessment (TSA) framework with a demonstration on a biobased chemical application. The integrated TSA compares the potential sustainability performance of different (technology) scenarios and helps to make better-informed decisions by evaluating and trading-off sustainability impacts in one holistic framework. The TSA combines methods for comprehensive indicator selection and integration of technological and country-specific data with environmental, economic, and social data. Multi-criteria decision analysis (MCDA) is used to address data uncertainty and to enable scenario comparison if indicators are expressed in different units. A hierarchical, stochastic outranking approach is followed that compares different weighting schemes and preference structures to check for the robustness of the results. The integrated TSA framework is demonstrated on an application for which the sustainability of a production and harvesting plant of microalgae-based food colorants is assessed. For a set of scenarios that vary with regard to the algae feedstock, production technology, and location, the sustainability performance is quantified and compared, and the underlying reasons for this performance are explored.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000629630600018 Publication Date 2021-02-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9262; 1463-9270 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.125 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.125  
  Call Number UA @ admin @ c:irua:175716 Serial 6931  
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