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	Author	Madsen, J.; Pennycook, T.J.; Susi, T.
	Title	ab initio description of bonding for transmission electron microscopy			Type	A1 Journal article
	Year	2021	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	231	Issue		Pages
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of materials, but electron scattering simulations based on atomistic models are widely used in materials science and structural biology. Since electron scattering is dominated by the nuclear cores, the scattering potential is typically described by the widely applied independent atom model. This approximation is fast and fairly accurate, especially for scanning TEM (STEM) annular dark-field contrast, but it completely neglects valence bonding and its effect on the transmitting electrons. However, an emerging trend in electron microscopy is to use new instrumentation and methods to extract the maximum amount of information from each electron. This is evident in the increasing popularity of techniques such as 4D-STEM combined with ptychography in materials science, and cryogenic microcrystal electron diffraction in structural biology, where subtle differences in the scattering potential may be both measurable and contain additional insights. Thus, there is increasing interest in electron scattering simulations based on electrostatic potentials obtained from first principles, mainly via density functional theory, which was previously mainly required for holography. In this Review, we discuss the motivation and basis for these developments, survey the pioneering work that has been published thus far, and give our outlook for the future. We argue that a physically better justified ab initio description of the scattering potential is both useful and viable for an increasing number of systems, and we expect such simulations to steadily gain in popularity and importance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000744190300006	Publication Date	2021-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.843
	Call Number	UA @ admin @ c:irua:183955			Serial	6850
Permanent link to this record



	Author	Maes, R.R.; Potters, G.; Fransen, E.; Cayetano, F.C.; Van Schaeren, R.; Lenaerts, S.
	Title	Finding the optimal fatty acid composition for biodiesel improving the emissions of a one-cylinder diesel generator			Type	A1 Journal article
	Year	2021	Publication	Sustainability	Abbreviated Journal	Sustainability-Basel
	Volume	13	Issue	21	Pages	12089
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Nitrogen oxides (NOx) and particulate matter (PM) currently are the main pollutants emitted by diesel engines. While there is a start in using hybrid and electric cars, ships will still be fueled by mineral oil products. In the quest to achieve zero-pollution and carbon-free shipping, alternative forms of energy carriers must be found to replace the commonly used mineral oil products. One of the possible alternative fuels is biodiesel. This paper explores the optimization of the composition of biodiesel in order to reduce the concentration of particulate matter and NOx in exhaust gases of a one-cylinder diesel generator.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000719122800001	Publication Date	2021-11-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2071-1050	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.789	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.789
	Call Number	UA @ admin @ c:irua:184041			Serial	7969
Permanent link to this record



	Author	Mallick, S.; Khalsa, G.; Kaaret, J.Z.; Zhang, W.; Batuk, M.; Gibbs, A.S.; Hadermann, J.; Halasyamani, P.S.; Benedek, N.A.; Hayward, M.A.
	Title	The influence of the 6s² configuration of Bi³+ on the structures of A ' BiNb₂O₇ (A ' = Rb, Na, Li) layered perovskite oxides			Type	A1 Journal article
	Year	2021	Publication	Journal of the Chemical Society : Dalton transactions	Abbreviated Journal
	Volume	50	Issue	42	Pages	15359-15369
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Solid state compounds which exhibit non-centrosymmetric crystal structures are of great interest due to the physical properties they can exhibit. The 'hybrid improper' mechanism – in which two non-polar distortion modes couple to, and stabilize, a further polar distortion mode, yielding an acentric crystal structure – offers opportunities to prepare a range of novel non-centrosymmetric solids, but examples of compounds exhibiting acentric crystal structures stabilized by this mechanism are still relatively rare. Here we describe a series of bismuth-containing layered perovskite oxide phases, RbBiNb2O7, LiBiNb2O7 and NaBiNb2O7, which have structural frameworks compatible with hybrid-improper ferroelectricity, but also contain Bi3+ cations which are often observed to stabilize acentric crystal structures due to their 6s(2) electronic configurations. Neutron powder diffraction analysis reveals that RbBiNb2O7 and LiBiNb2O7 adopt polar crystal structures (space groups I2cm and B2cm respectively), compatible with stabilization by a trilinear coupling of non-polar and polar modes. The Bi3+ cations present are observed to enhance the magnitude of the polar distortions of these phases, but are not the primary driver for the acentric structure, as evidenced by the observation that replacing the Bi3+ cations with Nd3+ cations does not change the structural symmetry of the compounds. In contrast the non-centrosymmetric, but non-polar structure of NaBiNb2O7 (space group P2(1)2(1)2(1)) differs significantly from the centrosymmetric structure of NaNdNb2O7, which is attributed to a second-order Jahn-Teller distortion associated with the presence of the Bi3+ cations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000706651100001	Publication Date	2021-10-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1477-9234	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:182584			Serial	6893
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	Author	Man, L.F.; Xu, W.; Xiao, Y.M.; Wen, H.; Ding, L.; Van Duppen, B.; Peeters, F.M.
	Title	Terahertz magneto-optical properties of graphene hydrodynamic electron liquid			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	104	Issue	12	Pages	125420
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The discovery of the hydrodynamic electron liquid (HEL) in graphene [D. Bandurin et al., Science 351, 1055 (2016) and J. Crossno et al., Science 351, 1058 (2016)] has marked the birth of the solid-state HEL which can be probed near room temperature in a table-top setup. Here we examine the terahertz (THz) magneto-optical (MO) properties of a graphene HEL. Considering the case where the magnetic length l(B) = root h/eB is comparable to the mean-free path l(ee) for electron-electron interaction in graphene, the MO conductivities are obtained by taking a momentum balance equation approach on the basis of the Boltzmann equation. We find that when l(B) similar to l(ee), the viscous effect in a HEL can weaken significantly the THz MO effects such as cyclotron resonance and Faraday rotation. The upper hybrid and cyclotron resonance magnetoplasmon modes omega(+/-) are also obtained through the RPA dielectric function. The magnetoplasmons of graphene HEL at large wave-vector regime are affected by the viscous effect, and results in red-shifts of the magnetoplasmon frequencies. We predict that the viscosity in graphene HEL can affect strongly the magneto-optical and magnetoplasmonic properties, which can be verified experimentally.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000704419300004	Publication Date	2021-09-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:182518			Serial	7029
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	Author	Marchetti, A.
	Title	Novel insights and approaches for the analytical characterization of tangible cultural heritage objects			Type	Doctoral thesis
	Year	2021	Publication		Abbreviated Journal
	Volume		Issue		Pages	333 p.
	Keywords	Doctoral thesis; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Cultural heritage represents the vehicle of our cultural identity, handed over from past to future generations throughout human history. As a repository of fundamental cultural and social values, the preservation of all forms of cultural heritage is a responsibility of every society and of humankind as a whole. When it comes to tangible cultural heritage, preservation of heritage translates into preservation of objects and, therefore, of the materials they are constituted of. This crucial task relies heavily on the application of scientific analytical methods to answer material and conservation-related questions. The fundamental contribution of this analytical approach led, in the past decades, to an ever-deepening understanding of the factors governing the degradation of cultural heritage. However, the extreme complexity of the heritage object-environment system results in a massive research field, which inevitably presents relevant open questions. This is where the present PhD work comes into play, attempting to fill knowledge gaps in literature by starting from specific case studies and un-answered research questions. The multianalytical research conducted during this PhD unraveled fundamental information on the properties governing the reactivity and long-term behavior of different classes of materials, from α-brass in an indoor environment to artists’ pigments in the presence of light, moisture and soluble particulate matter (PM). The paramount importance of the synthesis conditions on the composition, physical properties and reactivity of heritage materials was also demonstrated, in particular for stable lead pyroantimonate and unstable Geranium lake artists’ pigments. Moreover, the study and characterization of specific heritage objects, namely a series of 16th century reliquary altarpieces and the painting L’Arlesienne, by Vincent Van Gogh, allowed to obtain relevant insights into their composition and on potential risks for their conservation. The challenging nature of the samples considered, created the perfect opportunity to test an innovative spectroscopic technique, optical photo-thermal IR (O-PTIR), for the characterization of heritage materials. Striking results were obtained, highlighting a great potential for the application of this non-destructive sub-micron molecular spectroscopy to the analysis of cultural heritage. Finally, in the last section of this work, strategies to implement the continuous monitoring of PM levels in indoor environmental quality studies were also considered, with a particular focus on the identification of environmental hazards for the collections housed in specific conservation environments (War Heritage Institute in Brussels and St. Martin’s church in Aalst, BE).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177849			Serial	8319
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	Author	Marinov, D.; de Marneffe, J.-F.; Smets, Q.; Arutchelvan, G.; Bal, K.M.; Voronina, E.; Rakhimova, T.; Mankelevich, Y.; El Kazzi, S.; Nalin Mehta, A.; Wyndaele, P.-J.; Heyne, M.H.; Zhang, J.; With, P.C.; Banerjee, S.; Neyts, E.C.; Asselberghs, I.; Lin, D.; De Gendt, S.
	Title	Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers			Type	A1 Journal article
	Year	2021	Publication	npj 2D Materials and Applications	Abbreviated Journal	npj 2D Mater Appl
	Volume	5	Issue	1	Pages	17
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcogenides (TMDs). So far there is limited understanding of the cleaning of “monolayer” TMD materials. In this study, we report on the use of downstream H<sub>2</sub>plasma to clean the surface of monolayer WS<sub>2</sub>grown by MOCVD. We demonstrate that high-temperature processing is essential, allowing to maximize the removal rate of polymers and to mitigate damage caused to the WS<sub>2</sub>in the form of sulfur vacancies. We show that low temperature in situ carbonyl sulfide (OCS) soak is an efficient way to resulfurize the material, besides high-temperature H<sub>2</sub>S annealing. The cleaning processes and mechanisms elucidated in this work are tested on back-gated field-effect transistors, confirming that transport properties of WS<sub>2</sub>devices can be maintained by the combination of H<sub>2</sub>plasma cleaning and OCS restoration. The low-damage plasma cleaning based on H<sub>2</sub>and OCS is very reproducible, fast (completed in a few minutes) and uses a 300 mm industrial plasma etch system qualified for standard semiconductor pilot production. This process is, therefore, expected to enable the industrial scale-up of 2D-based devices, co-integrated with silicon technology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000613258900001	Publication Date	2021-01-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2397-7132	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	Daniil Marinov has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 752164. Ekaterina Voronina, Yuri Mankelevitch, and Tatyana Rakhimova are thankful to the Russian Science Foundation (RSF) for financial support (Grant No. 16-12-10361). This study was carried out using the equipment of the shared research facilities of high-performance computing resources at Lomonosov Moscow State University and the computational resources and services of the HPC core facility CalcUA of the University of Antwerp, and VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government. Patrick With gratefully acknowledges imec’s CTO office for financial support during his stay at imec. The authors thank Mr. Surajit Sutar (imec) for his help during sample electrical characterization, and Patrick Verdonck for lab processing. Jean-François de Marneffe thank Prof. Simone Napolitano from the Free University of Brussels for useful discussions on irreversibly adsorbed polymer layers, and Cédric Huyghebaert (imec) for his continuous support in the framework of the Graphene FET Flagship core project. All authors acknowledge the support of imec’s pilot line and materials characterization and analysis (MCA) group, namely Jonathan Ludwig, Stefanie Sergeant, Thomas Nuytten, Olivier Richard, and Thierry Conard. Finally, Daniil Marinov thank Mikhail Krishtab (imec/KU Leuven) for his help in selecting the optimal plasma etch system for this work. Part of this project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 649953.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:175871			Serial	6671
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	Author	Maso, L.; Trande, M.; Liberi, S.; Moro, G.; Daems, E.; Linciano, S.; Sobott, F.; Covaceuszach, S.; Cassetta, A.; Fasolato, S.; Moretto, L.M.; De Wael, K.; Cendron, L.; Angelini, A.
	Title	Unveiling the binding mode of perfluorooctanoic acid to human serum albumin			Type	A1 Journal article
	Year	2021	Publication	Protein Science	Abbreviated Journal	Protein Sci
	Volume	30	Issue	4	Pages	830-841
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Perfluorooctanoic acid (PFOA) is a toxic compound that is absorbed and distributed throughout the body by noncovalent binding to serum proteins such as human serum albumin (hSA). Though the interaction between PFOA and hSA has been already assessed using various analytical techniques, a high resolution and detailed analysis of the binding mode is still lacking. We report here the crystal structure of hSA in complex with PFOA and a medium-chain saturated fatty acid (FA). A total of eight distinct binding sites, four occupied by PFOAs and four by FAs, have been identified. In solution binding studies confirmed the 4:1 PFOA-hSA stoichiometry and revealed the presence of one high and three low affinity binding sites. Competition experiments with known hSA-binding drugs allowed locating the high affinity binding site in sub-domain IIIA. The elucidation of the molecular basis of the interaction between PFOA and hSA might provide not only a better assessment of the absorption and elimination mechanisms of these compounds in vivo but also have implications for the development of novel molecular receptors for diagnostic and biotechnological applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000625392600001	Publication Date	2021-02-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0961-8368	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.523	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.523
	Call Number	UA @ admin @ c:irua:176725			Serial	8714
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	Author	McLachlan, G.; Majdak, P.; Reijniers, J.; Peremans, H.
	Title	Towards modelling active sound localisation based on Bayesian inference in a static environment			Type	A1 Journal article
	Year	2021	Publication	Acta Acustica	Abbreviated Journal
	Volume	5	Issue		Pages	45
	Keywords	A1 Journal article; Engineering Management (ENM); Condensed Matter Theory (CMT)
	Abstract	Over the decades, Bayesian statistical inference has become a staple technique for modelling human multisensory perception. Many studies have successfully shown how sensory and prior information can be combined to optimally interpret our environment. Because of the multiple sound localisation cues available in the binaural signal, sound localisation models based on Bayesian inference are a promising way of explaining behavioural human data. An interesting aspect is the consideration of dynamic localisation cues obtained through self-motion. Here we provide a review of the recent developments in modelling dynamic sound localisation with a particular focus on Bayesian inference. Further, we describe a theoretical Bayesian framework capable to model dynamic and active listening situations in humans in a static auditory environment. In order to demonstrate its potential in future implementations, we provide results from two examples of simplified versions of that framework.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000709050000001	Publication Date	2021-10-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		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:182453			Serial	7035
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	Author	Mendonça, C.D.; Khan, S.U.; Rahemi, V.; Verbruggen, S.W.; Machado, S.A.S.; De Wael, K.
	Title	Surface plasmon resonance-induced visible light photocatalytic TiO₂ modified with AuNPs for the quantification of hydroquinone			Type	A1 Journal article
	Year	2021	Publication	Electrochimica Acta	Abbreviated Journal	Electrochim Acta
	Volume	389	Issue		Pages	138734
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The impregnation of size-controlled gold nanoparticles (AuNPs) on an anatase TiO2 structure (AuNPs@TiO2) was studied for the photoelectrochemical detection of hydroquinone (HQ) under visible light illumination integrated into a flow injection analysis (FIA) setup. The crystalline form of TiO2 was preserved during synthesis and the homogeneous distribution of AuNPs over the TiO2 structure was confirmed. Its photoelectrocatalytic activity was improved due to the presence of AuNPs, preventing charge recombination in TiO2 and improving its light absorption ability by the surface plasmon resonance effect (SPR). The FIA system was used in order to significantly reduce the electrode fouling during electroanalysis through periodic washing steps of the electrode surface. During the amperometric detection process, reactive oxygen species (ROS), generated by visible light illumination of AuNPs@TiO2, participate in the oxidation process of HQ. The reduction of the oxidized form of HQ, i.e. benzoquinone (BQ) occurs by applying a negative potential and the measurable amperometric response will be proportional to the initial HQ concentration. The influencing parameters on the response of the amperometric photocurrent such as applied potential, flow rate and pH were investigated. The linear correlation between the amperometric response and the concentration of HQ was recorded (range 0.0125 – 1.0 µM) with a limit of detection (LOD) of 33.8 nM and sensitivity of 0.22 A M−1 cm−2. In this study, we illustrated for the first time that the impregnation of AuNPs in TiO2 allows the sensitive detection of phenolic substances under green laser illumination by using a photoelectrochemical flow system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000687283100018	Publication Date	2021-06-04
	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	OpenAccess
	Notes				Approved	Most recent IF: 4.798
	Call Number	UA @ admin @ c:irua:178908			Serial	8626
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	Author	Mijin, S.D.; Baum, A.; Bekaert, J.; Solajic, A.; Pesic, J.; Liu, Y.; He, G.; Milošević, M.V.; Petrovic, C.; Popovic, Z., V; Hackl, R.; Lazarevic, N.
	Title	Probing charge density wave phases and the Mott transition in 1T-TaS₂I by inelastic light scattering			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	103	Issue	24	Pages	245133
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in 1T-TaS2 single crystals, supported by ab initio calculations. Our analysis of the spectra within the low-temperature commensurate (C-CDW) regime shows P (3) over bar symmetry of the system, thus excluding the previously proposed triclinic stacking of the “star-of-David” structure, and promoting trigonal or hexagonal stacking instead. The spectra of the high-temperature incommensurate (IC-CDW) phase directly project the phonon density of states due to the breaking of the translational invariance, supplemented by sizable electron-phonon coupling. Between 200 and 352 K, our Raman spectra show contributions from both the IC-CDW and the C-CDW phases, indicating their coexistence in the so-called nearly commensurate (NC-CDW) phase. The temperature dependence of the symmetry-resolved Raman conductivity indicates the stepwise reduction of the density of states in the CDW phases, followed by a Mott transition within the C-CDW phase. We determine the size of the Mott gap to be Omega(gap) approximate to 170-190 meV, and track its temperature dependence.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000664450500002	Publication Date	2021-06-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	4	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:179664			Serial	7015
Permanent link to this record



	Author	Milošević, M.V.; Mandrus, D.
	Title	2D quantum materials : magnetism and superconductivity			Type	A1 Journal article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	130	Issue	18	Pages	180401
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000720289900004	Publication Date	2021-11-11
	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
	Impact Factor	2.068	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:184090			Serial	6963
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	Author	Miranda, L.P.; Milovanović, S.P.; Filho, R.N.C.; Peeters, F.M.
	Title	Hall and bend resistance of a phosphorene Hall bar			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	104	Issue	3	Pages	035401
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The dependence of the Hall and bend resistances on a perpendicular magnetic field and on vacancy defects in a four-terminal phosphorene single layer Hall bar is investigated. A tight-binding model in combination with the Landauer-Buttiker formalism is used to calculate the energy spectrum, the lead-to-lead transmissions, and the Hall and bend resistances of the system. It is shown that the terminals with zigzag edge orientation are responsible for the absence of quantized plateaus in the Hall resistance and peaks in the longitudinal resistance. A negative bend resistance in the ballistic regime is found due to the presence of high- and low-energy transport modes in the armchair and zigzag terminals, respectively. The system density of states, with single vacancy defects, shows that the presence of in-gap states is proportional to the number of vacancies. Quantized plateaus in the Hall resistance are only formed in a sufficiently clean system. The effects of different kinds of vacancies where the plateaus are destroyed and a diffusive regime appears in the bend resistance are investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000669002000003	Publication Date	2021-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	2	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:179704			Serial	6997
Permanent link to this record



	Author	Mirbagheri, N.; Campos, R.; Ferapontova, E.E.
	Title	Electrocatalytic oxidation of water by OH^- – and H₂O-capped IrO_x 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	4.136	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.136
	Call Number	UA @ admin @ c:irua:179719			Serial	7859
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	Author	Moiseeva, E.O.; Trashin, S.; Korostei, Y.S.; Khan, S.U.; Kosov, A.D.; De Wael, K.; Dubinina, T.V.; Tomilova, L.G.
	Title	Electrochemical and spectroelectrochemical studies of tert-butyl-substituted aluminum phthalocyanine			Type	A1 Journal article
	Year	2021	Publication	Polyhedron	Abbreviated Journal	Polyhedron
	Volume	200	Issue		Pages	115136
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Tetra-tert-butylphthalocyanine aluminum (III) chloride was studied by voltammetric and potential-resolved spectroelectrochemical methods in a non-coordinating solvent o-dichlorobenzene. Five redox transitions were found including two oxidation waves at 0.18 and 0.90 V and three reduction waves at −1.28, −1.65, and −2.63 V vs. Fc+/Fc. Electrochemical reversibility of the first oxidation and reduction processes was assessed by using the diagnostic criteria of cyclic voltammetry. First comprehensive spectroelectrochemical characterization of oxidation of the aluminum phthalocyanine is reported. Moreover, potential-resolved spectroelectrochemical titration revealed strong influence of aggregation on the UV–vis spectra and the half-wave potentials of the first oxidation transition and disclosed the presence of the partially oxidized complex in the initial solution, which noticeably affected the spectrum of the neutral form.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000640386000006	Publication Date	2021-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0277-5387	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.926	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.926
	Call Number	UA @ admin @ c:irua:176389			Serial	7860
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	Author	Moretti, M.; Vanschoenwinkel, J.; Van Passel, S.
	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	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
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	Author	Motta, M.; Burger, L.; Jiang, L.; Acosta, J.D.G.; Jelić, Ž.L.; Colauto, F.; Ortiz, W.A.; Johansen, T.H.; Milošević, M.V.; Cirillo, C.; Attanasio, C.; Xue, C.; Silhanek, A., V.; Vanderheyden, B.
	Title	Metamorphosis of discontinuity lines and rectification of magnetic flux avalanches in the presence of noncentrosymmetric pinning forces			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	103	Issue	22	Pages	224514
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Considering a noncentrosymmetric pinning texture composed of a square array of triangular holes, the magnetic flux penetration and expulsion are investigated experimentally and theoretically. A direct visualization of the magnetic landscape obtained using a magneto-optical technique on a Nb film is complemented by a multiscale numerical modeling. This combined approach allows the magnetic flux dynamics to be identified from the single flux quantum limit up to the macroscopic electromagnetic response. Within the theoretical framework provided by time-dependent Ginzburg-Landau simulations, an estimation of the in-plane current anisotropy is obtained and its dependence with the radius of the curvature of hole vertices is addressed. These simulations show that current crowding plays an important role in channeling the flux motion, favoring hole-to-hole flux hopping rather than promoting interstitial flux displacement in between the holes. The resulting anisotropy of the critical current density gives rise to a distinct pattern of discontinuity lines for increasing and decreasing applied magnetic fields, in sharp contrast to the invariable patterns reported for centrosymmetric pinning potentials. This observation is partially accounted for by the rectification effect, as demonstrated by finite-element modeling. At low temperatures, where magnetic field penetration is dominated by thermomagnetic instabilities, highly directional magnetic flux avalanches with a fingerlike shape are observed to propagate along the easy axis of the pinning potential. This morphology is reproduced by numerical simulations. Our findings demonstrate that anisotropic pinning landscapes and, in particular, ratchet potentials produce subtle modifications to the critical state field profile that are reflected in the distribution of discontinuity lines.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000687246200001	Publication Date	2021-06-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	6	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:181714			Serial	7002
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	Author	Mudronja, D.; Vanmeert, F.; Fazinic, S.; Janssens, K.; Tibljas, D.; Desnica, V.
	Title	Protection of stone monuments using a brushing treatment with ammonium oxalate			Type	A1 Journal article
	Year	2021	Publication	Coatings	Abbreviated Journal	Coatings
	Volume	11	Issue	4	Pages	379
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Stone monuments and buildings are susceptible to weathering. Carbonate-based stones are especially vulnerable in acidic environments, whereas magmatic acidic stones are more susceptible to chemical weathering in basic environments. To slow down surface corrosion of limestone and marble artworks/buildings, protective coatings which inhibit calcite dissolution have been proposed. In this work, samples from two stone types with different porosity were treated with ammonium oxalate (AmOx) to create a protective layer of calcium oxalate (CaOx) using the previously developed brushing method. Two different synchrotron microscopy experiments were performed to determine its protective capability. X-ray powder diffraction (SR-mu-XRPD) in transmission geometry allowed visualization of the distributions of calcium carbonate and oxalates along the sample depths. In a second step, X-ray fluorescence (SR-mu-XRF) was used to check the efficiency/integrity of the protective surface coating layer. This was done by measuring the sulfur distribution on the stone surface after exposing the protected stones to sulfuric acid. XRPD showed the formation of a protective oxalate layer with a thickness of 5-15 mu m on the less porous stone, while a 20-30 mu m thick layer formed on the more porous stone. The XRF study showed that the optimal treatment time depends on the stone porosity. Increasing the treatment time from 1 to 3 h resulted in a decreased efficiency of the protective layer for the low porosity stone. We assume that this is due to the formation of vertical channels (cracks) in the protective layer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000642940900001	Publication Date	2021-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2079-6412	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.175	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.175
	Call Number	UA @ admin @ c:irua:178271			Serial	8428
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	Author	Muhammad, S.; Wuyts, K.; De Wael, K.; Samson, R.
	Title	Does leaf micro-morphology influence the recognition of particles on SEM images?			Type	A3 Journal article
	Year	2021	Publication	International Journal of Environmental Pollution and Remediation	Abbreviated Journal
	Volume	9	Issue		Pages	22-37
	Keywords	A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Scanning electron microscopy (SEM) remains a popular approach to determine the shape, size, density and elemental composition of particles collected on leaf surfaces, but the effect of leaf micro-morphology on particle counts is not very well known. In this study, leaves of sixteen urban plant species were examined for particle density in June and September 2016 using SEM. The investigated plant species differed in leaf micro-morphology involving trichomes, raised stomata, epicuticular wax crystals and convex epidermal cells forming deep grooves between cells. The particle density on leaves of the investigated plant species was estimated by particle size fraction and leaf side. Particle density was significantly higher on the adaxial (AD) leaf side compared to the abaxial (AB) leaf side and higher for fine-particles than coarse-particles. The effect of trichome density on particle density of the AB and the AD leaf side was indicated to be significant and positive for both coarse and fine-particles in June but not in September. The successive repeated measurements elucidated that features constructing the topography of a leaf surface such as trichomes, stomata, and epidermal cells frequently contributed towards the edge enhancement effect, resulting in exaggerated particle counts. Besides, the mechanical drift contributed to the disparity in particle density measurements. Lastly, the reduction in particle density between successive measurements were imputed on the charging effect. These results enable us to suggest that in addition to characterization of micro-morphological features on a leaf surface, SEM will continue to be a useful approach for determining the particle: shape, size, elemental composition and density of the deposited particles. Nonetheless, the disparity in particle density measurements can occur due to abnormal particle recognition. Based on the results of September, we recommend that within-session successive repeated measurements (~ n ≥ 5) need to be performed to remove measurement uncertainties and obtain reliable quantitative data of particle counts using SEM.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-09-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:181797			Serial	7822
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	Author	Mushtaq, A.; Pradhan, B.; Kushavah, D.; Zhang, Y.; Wolf, M.; Schrenker, N.; Fron, E.; Bals, S.; Hofkens, J.; Debroye, E.; Pal, S.K.
	Title	Third-Order Nonlinear Optical Properties and Saturation of Two-Photon Absorption in Lead-Free Double Perovskite Nanocrystals under Femtosecond Excitation			Type	A1 Journal article
	Year	2021	Publication	Acs Photonics	Abbreviated Journal	Acs Photonics
	Volume	8	Issue	11	Pages	3365-3374
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Lead halide perovskites have been widely explored in the field of photovoltaics, light-emitting diodes, and lasers due to their outstanding linear and nonlinear optical (NLO) properties. But, the presence of lead toxicity and low chemical stability remain serious concerns. Lead-free double perovskite with excellent optical properties and chemical stability could be an alternative. However, proper examination of the NLO properties of such a material is crucial to identify their utility for future nonlinear device applications. Herein, we have made use of femtosecond (fs) Z-scan technique to explore the NLO properties of Cs2AgIn0.9Bi0.1Cl6 nanocrystals (NCs). Our measurements suggest that under nonresonant fs excitation, perovskite NCs exhibit strong twophoton absorption (TPA). The observed saturation of TPA at high light intensities has been explained by a customized model. Furthermore, we have demonstrated a change in the nonlinear refractive index of the NCs under varying input intensities. The strong TPA absorption of lead-free double perovskite NCs could be used for Kerr nonlinearity-based nonlinear applications such as optical shutters for picosecond lasers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000757024100028	Publication Date	2021-11-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2330-4022	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.756	Times cited	25	Open Access	OpenAccess
	Notes	A.M. is thankful to IIT Mandi for his fellowship and Advanced Materials Research Centre for the experimental facilities. A.M. is also thankful to Torbjörn Pascher (Pascher Instrument) for writing the Z-scan data acquisition program. J.H. acknowledges financial support from the Research Foundation-Flanders (FWO, Grant No. G983.19N, G0A5817N, and G0H6316N) and the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04). B.P. acknowledges postdoctoral fellowship from the Research Foundation- Flanders (FWO Grant No. 1275521N). D.K. acknowledges the financial support from Science and Engineering Research Board (Grant No. PDF/2018/003146), India. N.J.S. acknowledges financial support from the Research Foundation- Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N).			Approved	Most recent IF: 6.756
	Call Number	EMAT @ emat @c:irua:184249			Serial	6832
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	Author	Mustonen, K.; Hofer, C.; Kotrusz, P.; Markevich, A.; Hulman, M.; Mangler, C.; Susi, T.; Pennycook, T.J.; Hricovini, K.; Richter, C.M.; Meyer, J.C.; Kotakoski, J.; Skákalová, V.
	Title	Towards Exotic Layered Materials: 2D Cuprous Iodide			Type	A1 Journal article
	Year	2021	Publication	Advanced materials	Abbreviated Journal	Adv Mater
	Volume		Issue		Pages	2106922
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Heterostructures composed of two-dimensional (2D) materials are already opening many new possibilities in such fields of technology as electronics and magnonics, but far more could be achieved if the number and diversity of 2D materials is increased. So far, only a few dozen 2D crystals have been extracted from materials that exhibit a layered phase in ambient conditions, omitting entirely the large number of layered materials that may exist in other temperatures and pressures. Here, we demonstrate how these structures can be stabilized in 2D van der Waals stacks under room temperature via growing them directly in graphene encapsulation by using graphene oxide as the template material. Specifically, we produce an ambient stable 2D structure of copper and iodine, a material that normally only occurs in layered form at elevated temperatures between 645 and 675 K. Our results establish a simple route to the production of more exotic phases of materials that would otherwise be difficult or impossible to stabilize for experiments in ambient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000744012500001	Publication Date	2021-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	19.791	Times cited		Open Access	OpenAccess
	Notes	We acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme Grant agreements No.~756277-ATMEN (A.M. and T.S.) and No.802123-HDEM (C.H. and T.J.P.). Computational resources from the Vienna Scientific Cluster (VSC) are gratefully acknowledged. V.S. was supported by the Austrian Science Fund (FWF) (project no. I2344-N36), the Slovak Research and Development Agency (APVV-16-0319), the project CEMEA of the Slovak Academy of Sciences, ITMS project code 313021T081 of the Research & Innovation Operational Programme and from the V4-Japan Joint Research Program (BGapEng). J.K. acknowledges the FWF funding within project P31605-N36 and M.H. the funding from Slovak Research and Development Agency via the APVV-15-0693 and APVV-19-0365 project grants. Danubia NanoTech s.r.o. has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 101008099 (CompSafeNano project) and also thanks Mr. Kamil Bernath for his support.			Approved	Most recent IF: 19.791
	Call Number	EMAT @ emat @c:irua:183956			Serial	6834
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	Author	Muys, M.; Phukan, R.; Brader, G.; Samad, A.; Moretti, M.; Haiden, B.; Pluchon, S.; Roest, K.; Vlaeminck, S.E.; Spiller, M.
	Title	A systematic comparison of commercially produced struvite : quantities, qualities and soil-maize phosphorus availability			Type	A1 Journal article
	Year	2021	Publication	Science Of The Total Environment	Abbreviated Journal	Sci Total Environ
	Volume	756	Issue		Pages	143726-12
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Engineering Management (ENM)
	Abstract	Production of struvite (MgNH4PO4·6H2O) from waste streams is increasingly implemented to recover phosphorus (P), which is listed as a critical raw material in the European Union (EU). To facilitate EU-wide trade of P-containing secondary raw materials such as struvite, the EU issued a revised fertilizer regulation in 2019. A comprehensive overview of the supply of struvite and its quality is presently missing. This study aimed: i) to determine the current EU struvite production volumes, ii) to evaluate all legislated physicochemical characteristics and pathogen content of European struvite against newly set regulatory limits, and iii) to compare not-regulated struvite characteristics. It is estimated that in 2020, between 990 and 1250 ton P are recovered as struvite in the EU. Struvite from 24 European production plants, accounting for 30% of the 80 struvite installations worldwide was sampled. Three samples failed the physicochemical legal limits; one had a P content of <7% and three exceeded the organic carbon content of 3% dry weight (DW). Mineralogical analysis revealed that six samples had a struvite content of 80–90% DW, and 13 samples a content of >90% DW. All samples showed a heavy metal content below the legal limits. Microbiological analyses indicated that struvite may exceed certain legal limits. Differences in morphology and particle size distribution were observed for struvite sourced from digestate (rod shaped; transparent; 82 mass% < 1 mm), dewatering liquor (spherical; opaque; 65 mass% 1–2 mm) and effluent from upflow anaerobic sludge blanket reactor processing potato wastewater (spherical; opaque; 51 mass% < 1 mm and 34 mass% > 2 mm). A uniform soil-plant P-availability pattern of 3.5–6.5 mg P/L soil/d over a 28 days sampling period was observed. No differences for plant biomass yield were observed. In conclusion, the results highlight the suitability of most struvite to enter the EU fertilizer market.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000603487500029	Publication Date	2020-11-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0048-9697; 1879-1026	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.9
	Call Number	UA @ admin @ c:irua:173944			Serial	8638
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	Author	Mychinko, M.; Skorikov, A.; Albrecht, W.; Sánchez‐Iglesias, A.; Zhuo, X.; Kumar, V.; Liz‐Marzán, L.M.; Bals, S.
	Title	The Influence of Size, Shape, and Twin Boundaries on Heat‐Induced Alloying in Individual Au@Ag Core–Shell Nanoparticles			Type	A1 Journal article
	Year	2021	Publication	Small	Abbreviated Journal	Small
	Volume		Issue		Pages	2102348
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Environmental conditions during real-world application of bimetallic core–shell nanoparticles (NPs) often include the use of elevated temperatures, which are known to cause elemental redistribution, in turn significantly altering the properties of these nanomaterials. Therefore, a thorough understanding of such processes is of great importance. The recently developed combination of fast electron tomography with in situ heating holders is a powerful approach to investigate heat-induced processes at the single NP level, with high spatial resolution in 3D. In combination with 3D finite-difference diffusion simulations, this method can be used to disclose the influence of various NP parameters on the diffusion dynamics in Au@Ag core–shell systems. A detailed study of the influence of heating on atomic diffusion and alloying for Au@Ag NPs with varying core morphology and crystallographic details is carried out. Whereas the core shape and aspect ratio of the NPs play a minor role, twin boundaries are found to have a strong influence on the elemental diffusion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000673326600001	Publication Date	2021-07-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1613-6810	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.643	Times cited	8	Open Access	OpenAccess
	Notes	The funding for this project was provided by European Research Council (ERC Consolidator Grant 815128, REALNANO) and European Commission (grant 731019, EUSMI and grant 26019, ESTEEM). This work was performed under the Maria de Maeztu Units of Excellence Programme-Grant No. MDM-2017-0720, Ministry of Science and Innovation.; sygmaSB			Approved	Most recent IF: 8.643
	Call Number	EMAT @ emat @c:irua:179856			Serial	6804
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	Author	Nabavi-Pelesaraei, A.; Azadi, H.; Van Passel, S.; Saber, Z.; Hosseini-Fashami, F.; Mostashari-Rad, F.; Ghasemi-Mobtaker, H.
	Title	Prospects of solar systems in production chain of sunflower oil using cold press method with concentrating energy and life cycle assessment			Type	A1 Journal article
	Year	2021	Publication	Energy	Abbreviated Journal	Energy
	Volume	223	Issue		Pages	120117
	Keywords	A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
	Abstract	The aim of this study is determination of exergoenvironmental efficiency for using solar technologies in sunflower oil production in Iran. Accordingly, the applications of photovoltaic and photovoltaic/thermal systems were evaluated for both agricultural and industrial phases of sunflower oil production. Energy results reveal that 1 ton of sunflower oil consumes and produces about 180,354 and 39,400 MJ energy, respectively. About 86% of total energy consumption belongs to agricultural phase and electricity with 32%, has the highest share of total energy consumption. IMPACT 2002+ method and cumulative energy demand of life cycle assessment are applied to 3 defined scenarios including Present, photovoltaic and photovoltaic/thermal. Results indicate that total amounts of climate change in Present scenarios is 24537.53 kg CO2 eq.. The highest share of human health (90%), ecosystem quality (90%) and climate change (50%) in all scenarios belongs to direct emissions. Results also illustrates that total cumulative energy demand of Present, photovoltaic and photovoltaic/thermal scenarios are about 177,538, 99,054 and 132,158 MJ 1TSO(-1), respectively. Furthermore, the most contribution of non-renewable resources and fossil fuels belongs to electricity (37%), nitrogen (52%) and photovoltaic/thermal panels (39%) in Present, photovoltaic and photovoltaic/thermal scenarios, respectively. Finally the photovoltaic scenario is the best environmental-friendly scenario. (c) 2021 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000637964000003	Publication Date	2021-02-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0360-5442	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.52	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.52
	Call Number	UA @ admin @ c:irua:178193			Serial	6940
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	Author	Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D.
	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	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
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	Author	Navare, K.; Muys, B.; Vrancken, K.C.; Van Acker, K.
	Title	Circular economy monitoring – How to make it apt for biological cycles?			Type	A1 Journal article
	Year	2021	Publication	Resources Conservation And Recycling	Abbreviated Journal	Resour Conserv Recy
	Volume	170	Issue		Pages	105563
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Circular economy (CE) principles distinguish between technical and biological cycles. Technical cycles involve the management of stocks of non-renewable abiotic resources that cannot be appropriately returned to the biosphere, whereas, biological cycles involve the flows of renewable biotic resources that can safely cycle in and out of the biosphere. Despite this distinction, existing CE monitors are typically developed for technical cycles, and focus mainly on the extent to which resources are looped back in the technosphere. These monitors seem less apt to assess the circularity of biological cycles. This study aims to identify this gap by critically reviewing the CE monitoring criteria and CE assessment tools, and evaluate if they include the four key characteristics of biological cycles. Firstly, biotic resources, although renewable, require to be harvested sustainably. Secondly, while abiotic resources can be restored and recycled to their original quality, biotic resources degrade in quality with every subsequent use and are, hence, cascaded in use. Thirdly, biotic resources should safely return as nutrients to the biosphere to support the regeneration of ecosystems. Fourthly, biological cycles have environmental impacts due to resource extraction, resulting from land-use and resource-depletion and biogenic carbon flows. The CE monitoring criteria lack in thoroughly assessing these characteristics. With the growing demand for biotic resources, the gap in the assessment could exacerbate the overexploitation of natural resources and cause the degradation of ecosystems. The study discusses measures to bridge this gap and suggests ways to design a CE assessment framework that is also apt for biological cycles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000667309200009	Publication Date	2021-03-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-3449	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.313	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.313
	Call Number	UA @ admin @ c:irua:191685			Serial	7666
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	Author	Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M.
	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	4.123	Times cited		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	Neelisetty, K.K.; Kumar C.N., S.; Kashiwar, A.; Scherer, T.; Chakravadhanula, V.S.K.; Kuebel, C.
	Title	Novel thin film lift-off process for in situ TEM tensile characterization			Type	A1 Journal article
	Year	2021	Publication	Microscopy And Microanalysis	Abbreviated Journal	Microsc Microanal
	Volume	27	Issue	S1	Pages	216-217
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276	ISBN		Additional Links	UA library record
	Impact Factor	1.891	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.891
	Call Number	UA @ admin @ c:irua:183617			Serial	6873
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	Author	Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C.
	Title	DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	34	Pages	18673-18683
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000693413400013	Publication Date	2021-08-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:181538			Serial	7805
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	Author	Nematollahi, P.; Neyts, E.C.
	Title	Linking bi-metal distribution patterns in porous carbon nitride fullerene to its catalytic activity toward gas adsorption			Type	A1 Journal article
	Year	2021	Publication	Nanomaterials	Abbreviated Journal	Nanomaterials-Basel
	Volume	11	Issue	7	Pages	1794
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H-2, and N-2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000676140500001	Publication Date	2021-07-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2079-4991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.553	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.553
	Call Number	UA @ admin @ c:irua:180372			Serial	8174
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	Author	Nguyen, D.K.; Hoat, D.M.; Bafekry, A.; Van On, V.; Rivas-Silva, J.F.; Naseri, M.; Cocoletzi, G.H.
	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	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
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