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“Standard Practices of Reticular Chemistry”. Gropp C, Canossa S, Wuttke S, Gándara F, Li Q, Gagliardi L, Yaghi OM, Acs Central Science 6, 1255 (2020). http://doi.org/10.1021/acscentsci.0c00592
Abstract: Since 1995 when the first of metal−organic frameworks was crystallized with the strong bond approach, where metal ions are joined by charged organic linkers exemplified by carboxylates, followed by proof of their porosity in 1998 and ultrahigh porosity in 1999, a revolution in the development of their chemistry has ensued. This is being reinforced by the discovery of two- and three-dimensional covalent organic frameworks in 2005 and 2007. Currently, the chemistry of such porous, crystalline frameworks is collectively referred to as reticular chemistry, which is being practiced in over 100 countries. The involvement of researchers from various backgrounds and fields, and the vast scope of this chemistry and its societal applications, necessitate articulating the “Standard Practices of Reticular Chemistry”.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 18.2
DOI: 10.1021/acscentsci.0c00592
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“Secondary-Phase-Assisted Grain Boundary Migration in CuInSe2”. Li C, Sanli ES, Barragan-Yani D, Stange H, Heinemann M-D, Greiner D, Sigle W, Mainz R, Albe K, Abou-Ras D, van Aken P A, Physical Review Letters 124, 095702 (2020). http://doi.org/10.1103/PhysRevLett.124.095702
Abstract: Significant structural evolution occurs during the deposition of CuInSe2 solar materials when the Cu content increases. We use in situ heating in a scanning transmission electron microscope to directly observe how grain boundaries migrate during heating, causing nondefected grains to consume highly defected grains. Cu substitutes for In in the near grain boundary regions, turning them into a Cu-Se phase topotactic with the CuInSe2 grain interiors. Together with density functional theory and molecular dynamics calculations, we reveal how this Cu-Se phase makes the grain boundaries highly mobile.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 8.6
DOI: 10.1103/PhysRevLett.124.095702
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“Bandgap engineering of two-dimensional semiconductor materials”. Chaves A, Azadani JG, Alsalman H, da Costa DR, Frisenda R, Chaves AJ, Song SH, Kim YD, He D, Zhou J, Castellanos-Gomez A, Peeters FM, Liu Z, Hinkle CL, Oh S-H, Ye PD, Koester SJ, Lee YH, Avouris P, Wang X, Low T, npj 2D Materials and Applications 4, 29 (2020). http://doi.org/10.1038/S41699-020-00162-4
Abstract: Semiconductors are the basis of many vital technologies such as electronics, computing, communications, optoelectronics, and sensing. Modern semiconductor technology can trace its origins to the invention of the point contact transistor in 1947. This demonstration paved the way for the development of discrete and integrated semiconductor devices and circuits that has helped to build a modern society where semiconductors are ubiquitous components of everyday life. A key property that determines the semiconductor electrical and optical properties is the bandgap. Beyond graphene, recently discovered two-dimensional (2D) materials possess semiconducting bandgaps ranging from the terahertz and mid-infrared in bilayer graphene and black phosphorus, visible in transition metal dichalcogenides, to the ultraviolet in hexagonal boron nitride. In particular, these 2D materials were demonstrated to exhibit highly tunable bandgaps, achieved via the control of layers number, heterostructuring, strain engineering, chemical doping, alloying, intercalation, substrate engineering, as well as an external electric field. We provide a review of the basic physical principles of these various techniques on the engineering of quasi-particle and optical bandgaps, their bandgap tunability, potentials and limitations in practical realization in future 2D device technologies.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Times cited: 604
DOI: 10.1038/S41699-020-00162-4
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“Plasma-enabled catalyst-free conversion of ethanol to hydrogen gas and carbon dots near room temperature”. Zhou R, Zhou R, Xian Y, Fang Z, Lu X, Bazaka K, Bogaerts A, Ostrikov K(K), Chemical Engineering Journal 382, 122745 (2020). http://doi.org/10.1016/J.CEJ.2019.122745
Abstract: Selective conversion of bio-renewable ethanol under mild conditions especially at room temperature remains a major challenge for sustainable production of hydrogen and valuable carbon-based materials. In this study, adaptive non-thermal plasma is applied to deliver pulsed energy to rapidly and selectively reform ethanol in the absence of a catalyst. Importantly, the carbon atoms in ethanol that would otherwise be released into the environment in the form of CO or CO2 are effectively captured in the form of carbon dots (CDs). Three modes of non-thermal spark plasma discharges, i.e. single spark mode (SSM), multiple spark mode (MSM) and gliding spark mode (GSM), provide additional flexibility in ethanol reforming by controlling the processes of energy transfer and distribution, thereby affecting the flow rate, gas content, and energy consumption in H-2 production. A favourable combination of low temperature (< 40 degrees C), attractive conversion rate (gas flow rate of similar to 120 mL/min), high hydrogen yield (H-2 content > 90%), low energy consumption (similar to 0.96 kWh/m(3) H-2) and the effective generation of photoluminescent CDs (which are applicable for bioimaging or biolabelling) in the MSM indicate that the proposed strategy may offer a new carbon-negative avenue for comprehensive utilization of alcohols and mitigating the increasingly severe energy and environmental issues.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 15.1
Times cited: 20
DOI: 10.1016/J.CEJ.2019.122745
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“Combining medium recirculation with alternating the microalga production strain : a laboratory and pilot scale cultivation test”. Fret J, Roef L, Diels L, Tavernier S, Vyverman W, Michiels M, Algal Research-Biomass Biofuels And Bioproducts 46, 101763 (2020). http://doi.org/10.1016/J.ALGAL.2019.101763
Abstract: Reuse of growth medium after biomass harvesting is a cost-saving approach to improve the economic feasibility of algae mass cultivation. Algal exudates, cell debris and varying amounts of residual nutrients, impose challenges to the recycling of spent medium. In this study, the potential of combining reused medium from different algae species for growing monocultures of other algal strains was evaluated by making use of three successive cultivation setups with increasing volume; 400 mL in turbidostat mode, 2.6 L and 220 L in semi-continuous mode. Cultivation on replenished medium derived from Nannochloropsis sp. and Tisochrysis lutea, had no adverse effect on the productivity of either of the strains, regardless of whether they were grown in their own recycled medium or that of the other alga. Microfiltration of the reused medium proved to be sufficient to avoid cross-contamination. Moreover, a substantial average reduction in water footprint (77%) and nutrient cost (68% or 9 (sic).kg(-1) dry biomass) was achieved. Extension and validation of the medium recycling approach to other economically interesting algae species can contribute to improving the economic feasibility of large scale microalgae production systems.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Impact Factor: 5.1
Times cited: 4
DOI: 10.1016/J.ALGAL.2019.101763
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“Bio-electrochemical COD removal for energy-efficient, maximum and robust nitrogen recovery from urine through membrane aerated nitrification”. De Paepe J, De Paepe K, Gòdia F, Rabaey K, Vlaeminck SE, Clauwaert P, Water Research 185, 116223 (2020). http://doi.org/10.1016/J.WATRES.2020.116223
Abstract: Resource recovery from source-separated urine can shorten nutrient cycles on Earth and is essential in regenerative life support systems for deep-space exploration. In this study, a robust two-stage, energy-efficient, gravity-independent urine treatment system was developed to transform fresh real human urine into a stable nutrient solution. In the first stage, up to 85% of the COD was removed in a microbial electrolysis cell (MEC), converting part of the energy in organic compounds (27-46%) into hydrogen gas and enabling full nitrogen recovery by preventing nitrogen losses through denitrification in the second stage. Besides COD removal, all urea was hydrolysed in the MEC, resulting in a stream rich in ammoniacal nitrogen and alkalinity, and low in COD. This stream was fed into a membrane-aerated biofilm reactor (MABR) in order to convert the volatile and toxic ammoniacal nitrogen to non-volatile nitrate by nitrification. Bio-electrochemical pre-treatment allowed to recover all nitrogen as nitrate in the MABR at a bulk-phase dissolved oxygen level below 0.1 mg O2 L-1. In contrast, feeding the MABR directly with raw urine (omitting the first stage), at the same nitrogen loading rate, resulted in nitrogen loss (18%) due to denitrification. The MEC and MABR were characterised by very distinct and diverse microbial communities. While (strictly) anaerobic genera, such as Geobacter (electroactive bacteria), Thiopseudomonas, a Lentimicrobiaceae member, Alcaligenes and Proteiniphilum prevailed in the MEC, the MABR was dominated by aerobic genera, including Nitrosomonas (a known ammonium oxidiser), Moheibacter and Gordonia. The two-stage approach yielded a stable nitrate-rich, COD-low nutrient solution, suitable for plant and microalgae cultivation.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 12.8
DOI: 10.1016/J.WATRES.2020.116223
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“Atomic and electronic structure of a multidomain GeTe crystal”. Frolov AS, Sanchez-Barriga J, Callaert C, Hadermann J, Fedorov A V, Usachov DY, Chaika AN, Walls BC, Zhussupbekov K, Shvets I V, Muntwiler M, Amati M, Gregoratti L, Varykhalov AY, Rader O, Yashina L V, Acs Nano 14, 16576 (2020). http://doi.org/10.1021/ACSNANO.0C05851
Abstract: Renewed interest in the ferroelectric semi-conductor germanium telluride was recently triggered by the direct observation of a giant Rashba effect and a 30-year-old dream about a functional spin field-effect transistor. In this respect, all-electrical control of the spin texture in this material in combination with ferroelectric properties at the nanoscale would create advanced functionalities in spintronics and data information processing. Here, we investigate the atomic and electronic properties of GeTe bulk single crystals and their (111) surfaces. We succeeded in growing crystals possessing solely inversion domains of similar to 10 nm thickness parallel to each other. Using HAADF-TEM we observe two types of domain boundaries, one of them being similar in structure to the van der Waals gap in layered materials. This structure is responsible for the formation of surface domains with preferential Te-termination (similar to 68%) as we determined using photoelectron diffraction and XPS. The lateral dimensions of the surface domains are in the range of similar to 10-100 nm, and both Ge- and Te-terminations reveal no reconstruction. Using spin-ARPES we establish an intrinsic quantitative relationship between the spin polarization of pure bulk states and the relative contribution of different terminations, a result that is consistent with a reversal of the spin texture of the bulk Rashba bands for opposite configurations of the ferroelectric polarization within individual nanodomains. Our findings are important for potential applications of ferroelectric Rashba semiconductors in nonvolatile spintronic devices with advanced memory and computing capabilities at the nanoscale.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 17.1
DOI: 10.1021/ACSNANO.0C05851
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“Edge stabilization in reduced-dimensional perovskites”. Quan LN, Ma D, Zhao Y, Voznyy O, Yuan H, Bladt E, Pan J, de Arquer FPG, Sabatini R, Piontkowski Z, Emwas A-H, Todorovic P, Quintero-Bermudez R, Walters G, Fan JZ, Liu M, Tan H, Saidaminov M I, Gao L, Li Y, Anjum DH, Wei N, Tang J, McCamant DW, Roeffaers MBJ, Bals S, Hofkens J, Bakr OM, Lu Z-H, Sargent EH, Nature Communications 11, 170 (2020). http://doi.org/10.1038/S41467-019-13944-2
Abstract: Reduced-dimensional perovskites are attractive light-emitting materials due to their efficient luminescence, color purity, tunable bandgap, and structural diversity. A major limitation in perovskite light-emitting diodes is their limited operational stability. Here we demonstrate that rapid photodegradation arises from edge-initiated photooxidation, wherein oxidative attack is powered by photogenerated and electrically-injected carriers that diffuse to the nanoplatelet edges and produce superoxide. We report an edge-stabilization strategy wherein phosphine oxides passivate unsaturated lead sites during perovskite crystallization. With this approach, we synthesize reduced-dimensional perovskites that exhibit 97 +/- 3% photoluminescence quantum yields and stabilities that exceed 300 h upon continuous illumination in an air ambient. We achieve green-emitting devices with a peak external quantum efficiency (EQE) of 14% at 1000 cd m(-2); their maximum luminance is 4.5 x 10(4) cd m(-2) (corresponding to an EQE of 5%); and, at 4000 cd m(-2), they achieve an operational half-lifetime of 3.5 h.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 16.6
Times cited: 147
DOI: 10.1038/S41467-019-13944-2
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“2D ferromagnetism at finite temperatures under quantum scrutiny”. Vanherck J, Bacaksiz C, Sorée B, Milošević, MV, Magnus W, Applied Physics Letters 117, 052401 (2020). http://doi.org/10.1063/5.0015619
Abstract: Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which were verified experimentally. However, most of the theoretical predictions to date rely on ab initio methods, at zero temperature and fluctuation-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here, we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, which answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayers CrI3, CrBr3, and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4
Times cited: 8
DOI: 10.1063/5.0015619
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“An Expanded Surface-Enhanced Raman Scattering Tags Library by Combinatorial Encapsulation of Reporter Molecules in Metal Nanoshells”. Rodal-Cedeira S, Vázquez-Arias A, Bodelon G, Skorikov A, Núñez-Sanchez S, La Porta A, Polavarapu L, Bals S, Liz-Marzán LM, Perez-Juste J, Pastoriza-Santos I, Acs Nano (2020). http://doi.org/10.1021/acsnano.0c04368
Abstract: Raman-encoded gold nanoparticles have been widely employed as photostable multifunctional probes for sensing, bioimaging, multiplex diagnostics, and surface-enhanced Raman scattering (SERS)-guided tumor therapy. We report a strategy toward obtaining a particularly large library of Au nanocapsules encoded with Raman codes defined by the combination of different thiol-free Raman reporters, encapsulated at defined molar ratios. The fabrication of SERS tags with tailored size and pre-defined codes is based on the in situ incorporation of Raman reporter molecules inside Au nanocapsules during their formation via Galvanic replacement coupled to seeded growth on Ag NPs. The hole-free closed shell structure of the nanocapsules is confirmed by electron tomography. The unusually wide encoding possibilities of the obtained SERS tags are investigated by means of either wavenumber-based encoding or Raman frequency combined with signal intensity, leading to an outstanding performance as exemplified by 26 and 54 different codes, respectively. We additionally demonstrate that encoded nanocapsules can be readily bioconjugated with antibodies for applications such as SERS-based targeted cell imaging and phenotyping.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 17.1
Times cited: 14
DOI: 10.1021/acsnano.0c04368
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“Characterization of radioactive particles from the Dounreay nuclear reprocessing facility”. Byrnes I, Lind OC, Hansen EL, Janssens K, Salbu B, Science Of The Total Environment 727, 138488 (2020). http://doi.org/10.1016/J.SCITOTENV.2020.138488
Abstract: Radioactive particles originating from nuclear fuel reprocessing at the United Kingdom Atomic Energy Authority's Dounreay Facility were inadvertently released to the environment in the late 1950s to 1970s and have subsequently been found on site grounds and local beaches. Previous assessments of risk associated with encountering a particle have been based on conservative assumptions related to particle composition and speciation. To reduce uncertainties associated with environmental impact assessments from Dounreay particles, further characterization is relevant. Results of particles available for this study showed variation between Dounreay Fast Reactor (DFR) and Materials Test Reactor (MTR) particles, reflecting differences in fuel design, release scenarios, and subsequent environmental influence. Analyses of DFR particles showed they are small (100-300 mu m) and contain spatially correlated U and Nb. Molybdenum, part of the DFR fuel, was identified at atomic concentrations below 1%. Based on SR-based micrometer-scale X-ray Absorption Near Edge Structure spectroscopy (mu-XANES), U may be present as U (IV), and, based on a measured Nb/U atom ratio of similar to 2, stoichiometric considerations are commensurable with the presence of UNb2O7. The MTR particles were larger (740-2000 mu m) and contained U and Al inhomogeneously distributed. Neodymium (Nd) was identified in atomic concentrations of around 1-2%, suggesting it was part of the fuel design. The presence of U(IV) in MTR particles, as indicated by mu-XANES analysis, may be related to oxidation of particle surfaces, as could be expected due to corrosion of UAlx fuel particles in air. High U-235/U-238 atom ratios in individual DFR (3.2 +/- 0.8) and MTR (2.6 +/- 0.4) particles reflected the presence of highly enriched uranium. The DFR particles featured lower Cs-137 activity levels (2.00-9.58 kBq/particle) than the MTR (43.2-641 kBq Cs-137/particle) particles. The activities of the dose contributing radionuclides Sr-90/Y-90 were proportional to Cs-137 (Sr-90/Cs-137 activity ratio approximate to 0.8) and particle activities were roughly proportional to the size. Based on direct beta measurements, gamma spectrometry, and the VARSKIN6 model, contact dose rates were calculated to be approximately 74 mGy/h for the highest activity MTR particle, in agreement with previously published estimates. (C) 2020 The Authors. Published by Elsevier B.V.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 9.8
Times cited: 1
DOI: 10.1016/J.SCITOTENV.2020.138488
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“Electronically tunable quantum phase slips in voltage-biased superconducting rings as a base for phase-slip flux qubits”. Kenawy A, Magnus W, Milošević, MV, Sorée B, Superconductor Science &, Technology 33, 125002 (2020). http://doi.org/10.1088/1361-6668/ABB8EB
Abstract: Quantum phase slips represent a coherent mechanism to couple flux states of a superconducting loop. Since their first direct observation, there have been substantial developments in building charge-insensitive quantum phase-slip circuits. At the heart of these devices is a weak link, often a nanowire, interrupting a superconducting loop. Owing to the very small cross-sectional area of such a nanowire, quantum phase slip rates in the gigahertz range can be achieved. Instead, here we present the use of a bias voltage across a superconducting loop to electrostatically induce a weak link, thereby amplifying the rate of quantum phase slips without physically interrupting the loop. Our simulations reveal that the bias voltage modulates the free energy barrier between subsequent flux states in a very controllable fashion, providing a route towards a phase-slip flux qubit with a broadly tunable transition frequency.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.6
Times cited: 4
DOI: 10.1088/1361-6668/ABB8EB
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“A critical view on social performance assessment at company level : social life cycle analysis of an algae case”. Rafiaani P, Kuppens T, Thomassen G, Van Dael M, Azadi H, Lebailly P, Van Passel S, International Journal Of Life Cycle Assessment (2020). http://doi.org/10.1007/S11367-019-01702-X
Abstract: Purpose Social indicators are not easy to be quantitatively analyzed, although at the local scale, the social impacts might be relevant and important. Using the existing approaches for both quantitative and semi-qualitative measurements, this study aims to assess the social impacts of a company working on algae production systems in Belgium through social life cycle analysis (SLCA). By highlighting the opportunities and challenges on the way of applying the existing SLCA approaches at company level, the objective of this study is to contribute to the development of a suitable and clear SLCA approach when a company is considered as the unit of analysis. Methods Based on the list of potential social impact categories suggested by the United Nations Environment Program/Society of Environmental Toxicology and Chemistry (UNEP/SETAC) guidelines (2009) for SLCA, three stakeholder groups (workers, consumers, and local community) and three subcategories associated with each stakeholder group were identified as the most relevant for carbon capture and utilization technologies. Company and sector level data were collected using existing documents and reports, and the data were analyzed and scored using a combined quantitative and semi-quantitative approach to develop a social assessment model for the case study. Results and discussion The company appears to perform well for all the evaluated social indicators except the one related to the subcategory “equal opportunity/discrimination for workers” for which the share of women employed is lower compared with the sector-level data. The results of our assessment were further discussed regarding the challenges and limitations of performing SLCA at the company level. Based on our experience, the validity of the outcomes is significantly influenced by the data availability, the generality of the indicators introduced within the UNEP/SETAC guidelines, and the subjectivity in data collection for the semi-quantitative assessment among others. Conclusions By highlighting the difficulties and challenges of applying the SLCA at the company level, our study provides a starting point for improving the quantitative assessment and monitoring social implications at the company level within a regional foreground in Europe.
Keywords: A1 Journal article; Engineering Management (ENM)
Impact Factor: 4.8
Times cited: 1
DOI: 10.1007/S11367-019-01702-X
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“Purple non-sulphur bacteria and plant production: benefits for fertilization, stress resistance and the environment”. Sakarika M, Spanoghe J, Sui Y, Wambacq E, Grunert O, Haesaert G, Spiller M, Vlaeminck SE, Microbial biotechnology 13, 1336 (2020). http://doi.org/10.1111/1751-7915.13474
Abstract: Purple non-sulphur bacteria (PNSB) are phototrophic microorganisms, which increasingly gain attention in plant production due to their ability to produce and accumulate high-value compounds that are beneficial for plant growth. Remarkable features of PNSB include the accumulation of polyphosphate, the production of pigments and vitamins and the production of plant growth-promoting substances (PGPSs). Scattered case studies on the application of PNSB for plant cultivation have been reported for decades, yet a comprehensive overview is lacking. This review highlights the potential of using PNSB in plant production, with emphasis on three key performance indicators (KPIs): fertilization, resistance to stress (biotic and abiotic) and environmental benefits. PNSB have the potential to enhance plant growth performance, increase the yield and quality of edible plant biomass, boost the resistance to environmental stresses, bioremediate heavy metals and mitigate greenhouse gas emissions. Here, the mechanisms responsible for these attributes are discussed. A distinction is made between the use of living and dead PNSB cells, where critical interpretation of existing literature revealed the better performance of living cells. Finally, this review presents research gaps that remain yet to be elucidated and proposes a roadmap for future research and implementation paving the way for a more sustainable crop production.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 5.7
Times cited: 10
DOI: 10.1111/1751-7915.13474
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“Drought risk assessment: Towards drought early warning system and sustainable environment in western Iran”. Sharafi L, Zarafshani K, Keshavarz M, Azadi H, Van Passel S, Ecological Indicators 114, 106276 (2020). http://doi.org/10.1016/j.ecolind.2020.106276
Abstract: Prolonged drought is considered as a creeping natural hazard, which has created a financial burden and unsustainable environment in Iran. Moreover, the effect of drought phenomenon in rural areas is more extensive, causing significant challenges to the rural economy in general and agricultural production in particular. A common strategy to manage drought is based on crisis management (ex-ante). However, for effective drought management, risk management seems to be more in line with drought early warning systems. This quantitative study used risk assessment, which is the function of two elements such as hazard (SPI and SDI indices) and vulnerability (exposure, sensitivity, and adaptive capacity). This study aims to build the foundations for drought early warning systems in limited resource areas such as Kermanshah Township in the northwestern part of Iran. The population of this study comprised of wheat farmers in which 293 farmers were selected using multistage cluster sampling method. In the next step, the drought risk map for Kermanshah Township was developed, which revealed that the majority of villages are at intense environmental risk. The result of this study has implications for drought management practitioners. For example, the results can aid policymakers in the design of an early warning system in order to reduce risk and thus empower farmers toward resilient farming.
Keywords: A1 Journal Article; Drought; Early warning system; Risk management; Vulnerability; Environmental risk; Resilient farming; Engineering Management (ENM) ;
DOI: 10.1016/j.ecolind.2020.106276
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“Advanced imaging and simulations of precipitate interfaces in aluminium alloys and their role in phase transformations”. Zhang Z, Bourgeois L, Zhang Y, Rosalie JM, Medhekar N, MATEC web of conferences
T2 –, 17th International Conference on Aluminium Alloys (ICAA), October 26-29, 2020 , 09003 (2020). http://doi.org/10.1051/MATECCONF/202032609003
Abstract: Precipitation is accompanied by the formation and migration of heterophase interfaces. Using the combined approach of advanced imaging and atomistic simulations, we studied the precipitate-matrix interfaces in various aluminium alloy systems, aiming to resolve their detailed atomic structures and illuminate their role in phase transformations.
Keywords: P1 Proceeding; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
DOI: 10.1051/MATECCONF/202032609003
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“A demonstration of donor passivation through direct formation of V-As-i complexes in As-doped Ge1-XSnx”. Khanam A, Vohra A, Slotte J, Makkonen I, Loo R, Pourtois G, Vandervorst W, Journal Of Applied Physics 127, 195703 (2020). http://doi.org/10.1063/5.0003999
Abstract: Positron annihilation spectroscopy in the Doppler and coincidence Doppler mode was applied on Ge1 xSnx epitaxial layers, grown by chemical vapor deposition with different total As concentrations (1019-1021 cm3), high active As concentrations (1019 cm3), and similar Sn concentrations (5.9%-6.4%). Positron traps are identified as mono-vacancy complexes. Vacancy-As complexes, V-Asi, formed during the growth were studied to deepen the understanding of the electrical passivation of the Ge1 xSnx:As epilayers. Larger monovacancy complexes, V-Asi (i 2), are formed as the As doping increases. The total As concentration shows a significant impact on the saturation of the number of As atoms (i 1/4 4) around the vacancies in the sample epilayers. The presence of V-Asi complexes decreases the dopant activation in the Ge1 xSnx:As epilayers. Furthermore, the presence of Sn failed to hinder the formation of larger V-Asi complexes and thus failed to reduce the donor-deactivation.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.2
DOI: 10.1063/5.0003999
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“Systematic coformer contribution to cocrystal stabilization: energy and packing trends”. Mazzeo PP, Canossa S, Carraro C, Pelagatti P, Bacchi A, Crystengcomm 22, 7341 (2020). http://doi.org/10.1039/D0CE00291G
Abstract: Polycyclic aromatic compounds such as acridine and phenazine are popular molecular partners used in cocrystal synthesis. The intermolecular interactions occurring between coformers and their molecular partners dominate the cocrystal packing energy, but coformer self-interactions might participate with a constant non-negligible contribution to the overall packing energy stabilization. Two new acridine-based cocrystals have been mechanochemically synthesized, then fully characterized<italic>via</italic>DSC and SCXRD analyses. A statistical analysis in the CSD has been performed to evaluate the recurrent π–π stacking orientation of polycyclic coformers in all deposited acridine-based cocrystals, then extended to phenazine-base analogs. Packing energy calculations were performed on a selected cocrystal subset to quantify the contribution of the π–π interaction to the overall stabilization energy.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.1
DOI: 10.1039/D0CE00291G
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“CaLa2FeCoSbO9 and ALa2FeNiSbO9 (A = Ca, Sr, Ba): cation-ordered, inhomogeneous, ferrimagnetic perovskites”. Hendrickx M, Tang Y, Hunter EC, Battle PD, Cadogan Jm, Hadermann J, Journal Of Solid State Chemistry 285, 121226 (2020). http://doi.org/10.1016/j.jssc.2020.121226
Abstract: Polycrystalline samples of CaLa2FeCoSbO9 and ALa2FeNiSbO9 (A=Ca, Sr, Ba) have been prepared in solid-state reactions and studied by a combination of transmission electron microscopy, magnetometry, X-ray diffraction, neutron diffraction and Mössbauer spectroscopy. Diffraction and TEM showed that each shows 1:1 B-site ordering in which Co2+/Ni2+ and Sb5+ tend to occupy two distinct crystallographic sites while Fe3+ is distributed over both sites. While X-ray and neutron diffraction agreed that all four compositions are monophasic with space group P21/n, TEM revealed different levels of compositional inhomogeneity at the subcrystal scale, which, in the case of BaLa2FeNiSbO9, leads to the occurrence of both a P21/n and an I2/m phase. Magnetometry and neutron diffraction show that these perovskites are ferrimagnets with a G-type magnetic structure. Their relatively low magnetisation can be attributed to their inhomogeneity. This work demonstrates the importance of studying the microstructure of complex compositions.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.3
DOI: 10.1016/j.jssc.2020.121226
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“Microstructure characterization of oceanic polyethylene debris”. Rowenczyk L, Dazzi A, Deniset-Besseau A, Beltran V, Goudounèche D, Wong-Wah-Chung P, Boyron O, George M, Fabre P, Roux C, Mingotaud AF, ter Halle A, Environmental Science &, Technology 54, 4102 (2020). http://doi.org/10.1021/ACS.EST.9B07061
Abstract: Plastic pollution has become a worldwide concern. It was demonstrated that plastic breaks down to nanoscale particles in the environment, forming so-called nanoplastics. It is important to understand their ecological impact, but their structure is not elucidated. In this original work, we characterize the microstructure of oceanic polyethylene debris and compare it to the nonweathered objects. Cross sections are analyzed by several emergent mapping techniques. We highlight deep modifications of the debris within a layer a few hundred micrometers thick. The most intense modifications are macromolecule oxidation and a considerable decrease in the molecular weight. The adsorption of organic pollutants and trace metals is also confined to this outer layer. Fragmentation of the oxidized layer of the plastic debris is the most likely source of nanoplastics. Consequently the nanoplastic chemical nature differs greatly from plastics.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 11.4
Times cited: 3
DOI: 10.1021/ACS.EST.9B07061
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“Plasma-Catalytic Ammonia Synthesis in a DBD Plasma: Role of Microdischarges and Their Afterglows”. van ‘t Veer K, Engelmann Y, Reniers F, Bogaerts A, Journal Of Physical Chemistry C 124, 22871 (2020). http://doi.org/10.1021/acs.jpcc.0c05110
Abstract: Plasma-catalytic ammonia synthesis is receiving ever increasing attention, especially in packed bed dielectric barrier discharge (DBD) reactors. The latter typically operate in the filamentary regime when used for gas conversion applications. While DBDs are in principle well understood and already applied in the industry, the incorporation of packing materials and catalytic surfaces considerably adds to the complexity of the plasma physics and chemistry governing the ammonia formation. We employ a plasma kinetics model to gain insights into the ammonia formation mechanisms, paying special attention to the role of filamentary microdischarges and their afterglows. During the microdischarges, the synthesized ammonia is actually decomposed, but the radicals created upon electron impact dissociation of N2 and H2 and the subsequent catalytic reactions cause a net ammonia gain in the afterglows of the microdischarges. Under our plasma conditions, electron impact dissociation of N2 in the gas phase followed by the adsorption of N atoms is identified as a rate-limiting step, instead of dissociative adsorption of N2 on the catalyst surface. Both elementary Eley−Rideal and Langmuir−Hinshelwood reaction steps can be found important in plasma-catalytic NH3 synthesis.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
Impact Factor: 3.7
DOI: 10.1021/acs.jpcc.0c05110
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“Plasma-Based N2Fixation into NOx: Insights from Modeling toward Optimum Yields and Energy Costs in a Gliding Arc Plasmatron”. Vervloessem E, Aghaei M, Jardali F, Hafezkhiabani N, Bogaerts A, Acs Sustainable Chemistry &, Engineering 8, 9711 (2020). http://doi.org/10.1021/acssuschemeng.0c01815
Abstract: Plasma technology provides a sustainable, fossil-free method for N2 fixation, i.e., the conversion of inert atmospheric N2 into valuable substances, such as NOx or ammonia. In this work, we present a novel gliding arc plasmatron at atmospheric pressure for NOx production at different N2/O2 gas feed ratios, offering a promising NOx yield of 1.5% with an energy cost of 3.6 MJ/mol NOx produced. To explain the underlying mechanisms, we present a chemical kinetics model, validated by experiments, which provides insight into the NOx formation pathways and into the ambivalent role of the vibrational kinetics. This allows us to pinpoint the factors limiting the yield and energy cost, which can help to further improve the process.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 8.4
DOI: 10.1021/acssuschemeng.0c01815
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“Plasma-Based CO2Conversion: To Quench or Not to Quench?”.Vermeiren V, Bogaerts A, Journal Of Physical Chemistry C 124, 18401 (2020). http://doi.org/10.1021/acs.jpcc.0c04257
Abstract: Plasma technology is gaining increasing interest for CO2 conversion. The gas temperature in (and after) the plasma reactor largely affects the performance. Therefore, we examine the effect of cooling/quenching, during and after the plasma, on the CO2 conversion and energy efficiency, for typical “warm” plasmas, by means of chemical kinetics modeling. For plasmas at low specific energy input (SEI ∼ 0.5 eV/molecule), it is best to quench at the plasma end, while for high-SEI plasmas (SEI ∼ 4 eV/molecule), quenching at maximum conversion is better. For low-SEI plasmas, quenching can even increase the conversion beyond the dissociation in the plasma, known as superideal quenching. To better understand the effects of quenching at different plasma conditions, we study the dissociation and recombination rates, as well as the vibrational distribution functions (VDFs) of CO2, CO, and O2. When a high vibrational−translational (VT) nonequilibrium exists at the moment of quenching, the dissociation and recombination reaction rates both increase. Depending on the conversion degree at the moment of quenching, this can lead to a net increase or decrease of CO2 conversion. In general, however, and certainly for equilibrium plasmas at high temperature, quenching after the plasma helps prevent recombination reactions and clearly enhances the final CO2 conversion. We also investigate the effect of different quenching cooling rates on the CO2 conversion and energy efficiency. Finally, we compare plasma-based conversion to purely thermal conversion. For warm plasmas with typical temperatures of 3000−4000 K, the conversion is roughly thermal.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.7
DOI: 10.1021/acs.jpcc.0c04257
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“Plasma-Based CH4Conversion into Higher Hydrocarbons and H2: Modeling to Reveal the Reaction Mechanisms of Different Plasma Sources”. Heijkers S, Aghaei M, Bogaerts A, Journal Of Physical Chemistry C 124, 7016 (2020). http://doi.org/10.1021/acs.jpcc.0c00082
Abstract: Plasma is gaining interest for CH4 conversion into higher hydrocarbons and H2. However, the performance in terms of conversion and selectivity toward different hydrocarbons is different for different plasma types, and the underlying mechanisms are not yet fully understood. Therefore, we study here these mechanisms in different plasma sources, by means of a chemical kinetics model. The model is first validated by comparing the calculated conversions and hydrocarbon/H2 selectivities with experimental results in these different plasma types and over a wide range of specific energy input (SEI) values. Our model predicts that vibrational−translational nonequilibrium is negligible in all CH4 plasmas investigated, and instead, thermal conversion is important. Higher gas temperatures also lead to a more selective production of unsaturated hydrocarbons (mainly C2H2) due to neutral dissociation of CH4 and subsequent dehydrogenation processes, while three-body recombination reactions into saturated hydrocarbons (mainly C2H6, but also higher hydrocarbons) are dominant in low temperature plasmas.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.7
DOI: 10.1021/acs.jpcc.0c00082
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“Power Pulsing To Maximize Vibrational Excitation Efficiency in N2Microwave Plasma: A Combined Experimental and Computational Study”. Van Alphen S, Vermeiren V, Butterworth T, van den Bekerom DCM, van Rooij GJ, Bogaerts A, Journal Of Physical Chemistry C 124, 1765 (2020). http://doi.org/10.1021/acs.jpcc.9b06053
Abstract: Plasma is gaining increasing interest for N2 fixation, being a flexible, electricity-driven alternative for the current conventional fossil fuel-based N2 fixation processes. As the vibrational-induced dissociation of N2 is found to be an energy-efficient pathway to acquire atomic N for the fixation processes, plasmas that are in vibrational nonequilibrium seem promising for this application. However, an important challenge in using nonequilibrium plasmas lies in preventing vibrational−translational (VT) relaxation processes, in which vibrational energy crucial for N2 dissociation is lost to gas heating. We present here both experimental and modeling results for the vibrational and gas temperature in a microsecond-pulsed microwave (MW) N2 plasma, showing how power pulsing can suppress this unfavorable VT relaxation and achieve a maximal vibrational nonequilibrium. By means of our kinetic model, we demonstrate that pulsed plasmas take advantage of the long time scale on which VT processes occur, yielding a very pronounced nonequilibrium over the whole N2 vibrational ladder. Additionally, the effect of pulse parameters like the pulse frequency and pulse width are investigated, demonstrating that the advantage of pulsing to inhibit VT relaxation diminishes for high pulse frequencies (around 7000 kHz) and long power pulses (above 400 μs). Nevertheless, all regimes studied here demonstrate a clear vibrational nonequilibrium while only requiring a limited power-on time, and thus, we may conclude that a pulsed plasma seems very interesting for energyefficient vibrational excitation.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.7
DOI: 10.1021/acs.jpcc.9b06053
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“The effect of H2O on the vibrational populations of CO2in a CO2/H2O microwave plasma: a kinetic modelling investigation”. Verheyen C, Silva T, Guerra V, Bogaerts A, Plasma Sources Science &, Technology 29, 095009 (2020). http://doi.org/10.1088/1361-6595/aba1c8
Abstract: Plasma has been studied for several years to convert CO2 into value-added products. If CO2 could be converted in the presence of H2O as a cheap H-source for making syngas and oxygenates, it would mimic natural photosynthesis. However, CO2/H2O plasmas have not yet been extensively studied, not by experiments, and certainly not computationally. Therefore, we present here a kinetic modelling study to obtain a greater understanding of the vibrational kinetics of a CO2/H2O microwave plasma. For this purpose, we first created an electron impact cross section set for H2O, using a swarm-derived method. We added the new cross section set and CO2/H2O-related chemistry to a pure CO2 model. While it was expected that H2O addition mainly causes quenching of the CO2 asymmetric mode vibrational levels due to the additional CO2/H2O vibrational-translational relaxation, our model shows that the modifications in the vibrational kinetics are mainly induced by the strong electron dissociative attachment to H2O molecules, causing a reduction in electron density, and the corresponding changes in the input of energy into the CO2 vibrational levels by electron impact processes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.8
DOI: 10.1088/1361-6595/aba1c8
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“The 2020 plasma catalysis roadmap”. Bogaerts A, Tu X, Whitehead JC, Centi G, Lefferts L, Guaitella O, Azzolina-Jury F, Kim H-H, Murphy AB, Schneider WF, Nozaki T, Hicks JC, Rousseau A, Thevenet F, Khacef A, Carreon M, Journal Of Physics D-Applied Physics 53, 443001 (2020). http://doi.org/10.1088/1361-6463/ab9048
Abstract: Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, CH4 activation into hydrogen, higher hydrocarbons or oxygenates, and NH3 synthesis. Other applications are already more established, such as for air pollution control, e.g. volatile organic compound remediation, particulate matter and NOx removal. In addition, plasma is also very promising for catalyst synthesis and treatment. Plasma catalysis clearly has benefits over ‘conventional’ catalysis, as outlined in the Introduction. However, a better insight into the underlying physical and chemical processes is crucial. This can be obtained by experiments applying diagnostics, studying both the chemical processes at the catalyst surface and the physicochemical mechanisms of plasma-catalyst interactions, as well as by computer modeling. The key challenge is to design cost-effective, highly active and stable catalysts tailored to the plasma environment. Therefore, insight from thermal catalysis as well as electro- and photocatalysis is crucial. All these aspects are covered in this Roadmap paper, written by specialists in their field, presenting the state-of-the-art, the current and future challenges, as well as the advances in science and technology needed to meet these challenges.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.4
DOI: 10.1088/1361-6463/ab9048
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“Dirac half-metallicity of thin PdCl₃, nanosheets : investigation of the effects of external fields, surface adsorption and defect engineering on the electronic and magnetic properties”. Bafekry A, Stampfl C, Peeters FM, Scientific Reports 10, 213 (2020). http://doi.org/10.1038/S41598-019-57353-3
Abstract: PdCl3 belongs to a novel class of Dirac materials with Dirac spin-gapless semiconducting characteristics. In this paper based, on first-principles calculations, we have systematically investigated the effect of adatom adsorption, vacancy defects, electric field, strain, edge states and layer thickness on the electronic and magnetic properties of PdCl3 (palladium trichloride). Our results show that when spin-orbital coupling is included, PdCl3 exhibits the quantum anomalous Hall effect with a non-trivial band gap of 24 meV. With increasing number of layers, from monolayer to bulk, a transition occurs from a Dirac half-metal to a ferromagnetic metal. On application of a perpendicular electrical field to bilayer PdCl3, we find that the energy band gap decreases with increasing field. Uniaxial and biaxial strain, significantly modifies the electronic structure depending on the strain type and magnitude. Adsorption of adatom and topological defects have a dramatic effect on the electronic and magnetic properties of PdCl3. In particular, the structure can become a metal (Na), half-metal (Be, Ca, Al, Ti, V, Cr, Fe and Cu with, respective, 0.72, 9.71, 7.14, 6.90, 9.71, 4.33 and 9.5 μB magnetic moments), ferromagnetic-metal (Sc, Mn and Co with 4.55, 7.93 and 2.0 μB), spin-glass semiconductor (Mg, Ni with 3.30 and 8.63 μB), and dilute-magnetic semiconductor (Li, K and Zn with 9.0, 9.0 and 5.80 μB magnetic moment, respectively). Single Pd and double Pd + Cl vacancies in PdCl3 display dilute-magnetic semiconductor characteristics, while with a single Cl vacancy, the material becomes a half-metal. The calculated optical properties of PdCl3 suggest it could be a good candidate for microelectronic and optoelectronics devices.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.6
Times cited: 29
DOI: 10.1038/S41598-019-57353-3
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“Pd/Lewis acid synergy in macroporous Pd@Na-ZSM-5 for enhancing selective conversion of biomass”. Liu J-W, Wu S-M, Wang L-Y, Tian G, Qin Y, Wu J-X, Zhao X-F, Zhang Y-X, Chang G-G, Wu L, Zhang Y-X, Li Z-F, Guo C-Y, Janiak C, Lenaerts S, Yang X-Y, Chemcatchem , 1 (2020). http://doi.org/10.1002/CCTC.202000868
Abstract: Pd nanometal particles encapsulated in macroporous Na-ZSM-5 with only Lewis acid sites have been successfully synthesized by a steam-thermal approach. The synergistic effect of Pd and Lewis acid sites have been investigated for significant enhancement of the catalytic selectivity towards furfural alcohol in furfural hydroconversion.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 4.5
Times cited: 1
DOI: 10.1002/CCTC.202000868
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“Cold Atmospheric Plasma Treatment for Pancreatic Cancer–The Importance of Pancreatic Stellate Cells”. Verloy R, Privat-Maldonado A, Smits E, Bogaerts A, Cancers 12, 2782 (2020). http://doi.org/10.3390/cancers12102782
Abstract: Pancreatic ductal adenocarcinoma (PDAC) is a lethal disease with low five-year survival rates of 8% by conventional treatment methods, e.g., chemotherapy, radiotherapy, and surgery. PDAC shows high resistance towards chemo- and radiotherapy and only 15–20% of all patients can have surgery. This disease is predicted to become the third global leading cause of cancer death due to its significant rise in incidence. Therefore, the development of an alternative or combinational method is necessary to improve current approaches. Cold atmospheric plasma (CAP) treatments could offer multiple advantages to this emerging situation. The plasma-derived reactive species can induce oxidative damage and a cascade of intracellular signaling pathways, which could lead to cell death. Previous reports have shown that CAP treatment also influences cells in the tumor microenvironment, such as the pancreatic stellate cells (PSCs). These PSCs, when activated, play a crucial role in the propagation, growth and survival of PDAC tumors. However, the effect of CAP on PSCs is not yet fully understood. This review focuses on the application of CAP for PDAC treatment and the importance of PSCs in the response to treatment.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
DOI: 10.3390/cancers12102782
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