“Effect of atomic mass contrast on lattice thermal conductivity : a case study for alkali halides and alkaline-earth chalcogenides”. Rakesh Roshan SC, Yedukondalu N, Pandey T, Kunduru L, Muthaiah R, Rajaboina RK, Ehm L, Parise JB, ACS applied electronic materials 5, 5852 (2023). http://doi.org/10.1021/ACSAELM.3C00759
Abstract: Lattice thermal conductivity (kappa(L)) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882-896), anomalous kappa(L) trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative kappa(L) reveal that low-lying optical phonon modes significantly boost kappa(L) alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances kappa(L). Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in kappa(L) for both AHs and AECs. To further explore the role of atomic mass contrast in kappa(L), the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in kappa(L). This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to kappa(L) and its implications on scattering rates by either enhancing or suppressing kappa(L). These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low kappa(L) values, respectively.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1021/ACSAELM.3C00759
|
“A novel mechanistic modelling approach for microbial selection dynamics : towards improved design and control of raceway reactors for purple bacteria”. Alloul A, Moradvandi A, Puyol D, Molina R, Gardella G, Vlaeminck SE, De Schutter B, Abraham E, Lindeboom REF, Weissbrodt DG, Bioresource technology 390, 129844 (2023). http://doi.org/10.1016/J.BIORTECH.2023.129844
Abstract: Purple phototrophic bacteria (PPB) show an underexplored potential for resource recovery from wastewater. Raceway reactors offer a more affordable full-scale solution on wastewater and enable useful additional aerobic processes. Current mathematical models of PPB systems provide useful mechanistic insights, but do not represent the full metabolic versatility of PPB and thus require further advancement to simulate the process for technology development and control. In this study, a new modelling approach for PPB that integrates the photoheterotrophic, and both anaerobic and aerobic chemoheterotrophic metabolic pathways through an empirical parallel metabolic growth constant was proposed. It aimed the modelling of microbial selection dynamics in competition with aerobic and anaerobic microbial community under different operational scenarios. A sensitivity analysis was carried out to identify the most influential parameters within the model and calibrate them based on experimental data. Process perturbation scenarios were simulated, which showed a good performance of the model.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 11.4
DOI: 10.1016/J.BIORTECH.2023.129844
|
“Gate-controlled suppression of light-driven proton transport through graphene electrodes”. Huang S, Griffin E, Cai J, Xin B, Tong J, Fu Y, Kravets V, Peeters FM, Lozada-Hidalgo M, Nature communications 14, 6932 (2023). http://doi.org/10.1038/S41467-023-42617-4
Abstract: Recent experiments demonstrated that proton transport through graphene electrodes can be accelerated by over an order of magnitude with low intensity illumination. Here we show that this photo-effect can be suppressed for a tuneable fraction of the infra-red spectrum by applying a voltage bias. Using photocurrent measurements and Raman spectroscopy, we show that such fraction can be selected by tuning the Fermi energy of electrons in graphene with a bias, a phenomenon controlled by Pauli blocking of photo-excited electrons. These findings demonstrate a dependence between graphene's electronic and proton transport properties and provide fundamental insights into molecularly thin electrode-electrolyte interfaces and their interaction with light. Recent experiments have shown that proton transport through graphene electrodes can be promoted by light, but the understanding of this phenomenon remains unclear. Here, the authors report the electrical tunability of this photo-effect, showing a connection between graphene electronic and proton transport properties.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 16.6
DOI: 10.1038/S41467-023-42617-4
|
“Plant and microbial science and technology as cornerstones to Bioregenerative Life Support Systems in space”. De Micco V, Amitrano C, Mastroleo F, Aronne G, Battistelli A, Carnero-Diaz E, De Pascale S, Detrell G, Dussap C-G, Ganigué, R, Jakobsen ØM, Poulet L, Van Houdt R, Verseux C, Vlaeminck SE, Willaert R, Leys N, NPJ microgravity 9, 69 (2023). http://doi.org/10.1038/S41526-023-00317-9
Abstract: Long-term human space exploration missions require environmental control and closed Life Support Systems (LSS) capable of producing and recycling resources, thus fulfilling all the essential metabolic needs for human survival in harsh space environments, both during travel and on orbital/planetary stations. This will become increasingly necessary as missions reach farther away from Earth, thereby limiting the technical and economic feasibility of resupplying resources from Earth. Further incorporation of biological elements into state-of-the-art (mostly abiotic) LSS, leading to bioregenerative LSS (BLSS), is needed for additional resource recovery, food production, and waste treatment solutions, and to enable more self-sustainable missions to the Moon and Mars. There is a whole suite of functions crucial to sustain human presence in Low Earth Orbit (LEO) and successful settlement on Moon or Mars such as environmental control, air regeneration, waste management, water supply, food production, cabin/habitat pressurization, radiation protection, energy supply, and means for transportation, communication, and recreation. In this paper, we focus on air, water and food production, and waste management, and address some aspects of radiation protection and recreation. We briefly discuss existing knowledge, highlight open gaps, and propose possible future experiments in the short-, medium-, and long-term to achieve the targets of crewed space exploration also leading to possible benefits on Earth.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1038/S41526-023-00317-9
|
“Origins of heat transport anisotropy in MoTe₂, and other bulk van der Waals materials”. Li H, Pandey T, Jiang Y, Gu X, Lindsay L, Koh YK, Materials Today Physics 37, 101196 (2023). http://doi.org/10.1016/J.MTPHYS.2023.101196
Abstract: Knowledge of how heat flows anisotropically in van der Waals (vdW) materials is crucial for thermal management of emerging 2D materials devices and design of novel anisotropic thermoelectric materials. Despite the importance, anisotropic heat transport in vdW materials is yet to be systematically studied and is often presumably attributed to anisotropic speeds of sound in vdW materials due to soft interlayer bonding relative to covalent in-plane networks of atoms. In this work, we investigate the origins of the anisotropic heat transport in vdW materials, through time-domain thermoreflectance (TDTR) measurements and first-principles calculations of anisotropic thermal conductivity of three different phases of MoTe2. MoTe2 is ideal for the study due to its weak anisotropy in the speeds of sound. We find that even when the speeds of sound are roughly isotropic, the measured thermal conductivity of MoTe2 along the c-axis is 5-8 times lower than that along the in-plane axes. We derive meaningful characteristic heat capacity, phonon group velocity, and relaxation times from our first principles calculations for selected vdW materials (MoTe2, BP, h-BN, and MoS2), to assess the contributions of these factors to the anisotropic heat transport. Interestingly, we find that the main contributor to the heat transport anisotropy in vdW materials is anisotropy in heat capacity of the dominant heat-carrying phonon modes in different directions, which originates from anisotropic optical phonon dispersion and disparity in the frequency of heat-carrying phonons in different directions. The discrepancy in frequency of the heat-carrying phonons also leads to similar to 2 times larger average relaxation times in the cross-plane direction, and partially explains the apparent dependence of the anisotropic heat transport on the anisotropic speeds of sound. This work provides insight into understanding of the anisotropic heat transport in vdW materials.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 11.5
DOI: 10.1016/J.MTPHYS.2023.101196
|
“Tuning the Growth of Chiral Gold Nanoparticles Through Rational Design of a Chiral Molecular Inducer”. Van Gordon K, Baúlde S, Mychinko M, Heyvaert W, Obelleiro-Liz M, Criado A, Bals S, Liz-Marzán LM, Mosquera J, Nano Letters (2023). http://doi.org/10.1021/acs.nanolett.3c02800
Abstract: The bottom-up production of chiral gold nanomaterials holds great potential for the advancement of biosensing and nano-optics, among other applications. Reproducible preparations of colloidal nanomaterials with chiral morphology have been reported, using cosurfactants or chiral inducers such as thiolated amino acids. However, the underlying growth mechanisms for these nanomaterials remain insufficiently understood. We introduce herein a purposely devised chiral inducer, a cysteine modified with a hydrophobic chain, as a versatile chiral inducer. The amphiphilic and chiral features of this molecule provide control over the chiral morphology and the chiroptical signature of the obtained nanoparticles by simply varying the concentration of chiral inducer. These results are supported by circular dichroism and electromagnetic modeling as well as electron tomography to analyze structural evolution at the facet scale. Our observations suggest complex roles for the factors involved in chiral synthesis: the chemical nature of the chiral inducers and the influence of cosurfactants.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Impact Factor: 10.8
DOI: 10.1021/acs.nanolett.3c02800
|
“Modelling the dynamics of hydrogen synthesis from methane in nanosecond‐pulsed plasmas”. Morais E, Bogaerts A, Plasma processes and polymers 21 (2024). http://doi.org/10.1002/ppap.202300149
Abstract: A chemical kinetics model was developed to characterise the gas‐phase dynamics of H<sub>2</sub>production in nanosecond‐pulsed CH<sub>4</sub>plasmas. Pulsed behaviour was observed in the calculated electric field, electron temperature and species densities at all pressures. The model agrees reasonably with experimental results, showing CH<sub>4</sub>conversion at 30% and C<sub>2</sub>H<sub>2</sub>and H<sub>2</sub>as major products. The underlying mechanisms in CH<sub>4</sub>dissociation and H<sub>2</sub>formation were analysed, highlighting the large contribution of vibrationally excited CH<sub>4</sub>and H<sub>2</sub>to coupling energy from the plasma into gas‐phase heating, and revealing that H<sub>2</sub>synthesis is not affected by applied pressure, with selectivity remaining unchanged at ~42% in the 1–5 bar range.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.5
DOI: 10.1002/ppap.202300149
|
“Consistent predictors of microbial community composition across spatial scales in grasslands reveal low context‐dependency”. Radujković, D, Vicca S, van Rooyen M, Wilfahrt P, Brown L, Jentsch A, Reinhart KO, Brown C, De Gruyter J, Jurasinski G, Askarizadeh D, Bartha S, Beck R, Blenkinsopp T, Cahill J, Campetella G, Canullo R, Chelli S, Enrico L, Fraser L, Hao X, Henry HAL, Hohn M, Jouri MH, Koch M, Lawrence Lodge R, Li FY, Lord JM, Milligan P, Minggagud H, Palmer T, Schröder B, Szabó, G, Zhang T, Zimmermann Z, Verbruggen E, Molecular ecology 32, 6924 (2023). http://doi.org/10.1111/MEC.17178
Abstract: Environmental circumstances shaping soil microbial communities have been studied extensively. However, due to disparate study designs, it has been difficult to resolve whether a globally consistent set of predictors exists, or context‐dependency prevails. Here, we used a network of 18 grassland sites (11 of those containing regional plant productivity gradients) to examine (i) if similar abiotic or biotic factors predict both large‐scale (across sites) and regional‐scale (within sites) patterns in bacterial and fungal community composition, and (ii) if microbial community composition differs consistently at two levels of regional plant productivity (low vs. high). Our results revealed that bacteria were associated with particular soil properties (such as base saturation) and both bacteria and fungi were associated with plant community composition across sites and within the majority of sites. Moreover, a discernible microbial community signal emerged, clearly distinguishing high and low‐productivity soils across different grasslands independent of their location in the world. Hence, regional productivity differences may be typified by characteristic soil microbial communities across the grassland biome. These results could encourage future research aiming to predict the general effects of global changes on soil microbial community composition in grasslands and to discriminate fertile from infertile systems using generally applicable microbial indicators.
Keywords: A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change
Impact Factor: 4.9
DOI: 10.1111/MEC.17178
|
“Decoupled DFT-1/2 method for defect excitation energies”. Claes J, Partoens B, Lamoen D, Physical Review B 108, 125306 (2023). http://doi.org/10.1103/PhysRevB.108.125306
Abstract: The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects.
Keywords: A1 Journal Article; Condensed Matter Theory (CMT) ;
Impact Factor: 3.7
DOI: 10.1103/PhysRevB.108.125306
|
“Atom counting from a combination of two ADF STEM images”. Şentürk DG, Yu CP, De Backer A, Van Aert S, Ultramicroscopy 255, 113859 (2024). http://doi.org/10.1016/j.ultramic.2023.113859
Abstract: To understand the structure–property relationship of nanostructures, reliably quantifying parameters, such as the number of atoms along the projection direction, is important. Advanced statistical methodologies have made it possible to count the number of atoms for monotype crystalline nanoparticles from a single ADF STEM image. Recent developments enable one to simultaneously acquire multiple ADF STEM images. Here, we present an extended statistics-based method for atom counting from a combination of multiple statistically independent ADF STEM images reconstructed from non-overlapping annular detector collection regions which improves the accuracy and allows one to retrieve precise atom-counts, especially for images acquired with low electron doses and multiple element structures.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.2
DOI: 10.1016/j.ultramic.2023.113859
|
“Optimizing control strategies for urine nitrification : narrow pH control band enhances process stability and reduces nitrous oxide emissions”. Faust V, Boon N, Ganigué, R, Vlaeminck SE, Udert KM, Frontiers in environmental science 11, 1275152 (2023). http://doi.org/10.3389/FENVS.2023.1275152
Abstract: Nitrification is well-suited for urine stabilization. No base dosage is required if the pH is controlled within an appropriate operating range by urine feeding, producing an ammonium-nitrate fertilizer. However, the process is highly dependent on the selected pH set-points and is susceptible to process failures such as nitrite accumulation or the growth of acid-tolerant ammonia-oxidizing bacteria. To address the need for a robust and reliable process in decentralized applications, two different strategies were tested: operating a two-position pH controller (inflow on/off) with a narrow pH control band at 6.20/6.25 (∆pH = 0.05, narrow-pH) vs. a wider pH control band at 6.00/6.50 (∆pH = 0.50, wide-pH). These variations in pH also cause variations in the chemical speciation of ammonia and nitrite and, as shown, the microbial production of nitrite. It was hypothesized that the higher fluctuations would result in greater microbial diversity and, thus, a more robust process. The diversity of nitrifiers was higher in the wide-pH reactor, while the diversity of the entire microbiome was similar in both systems. However, the wide-pH reactor was more susceptible to tested process disturbances caused by increasing pH or temperature, decreasing dissolved oxygen, or an influent stop. In addition, with an emission factor of 0.47%, the nitrous oxide (N2O) emissions from the wide-pH reactor were twice as high as the N2O emissions from the narrow-pH reactor, most likely due to the nitrite fluctuations. Based on these results, a narrow control band is recommended for pH control in urine nitrification.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.3389/FENVS.2023.1275152
|
“A perspective on the state-of-the-art functionalized 2D materials”. Duran TA, Yayak YO, Aydin H, Peeters FM, Yagmurcukardes M, Journal of applied physics 134, 120901 (2023). http://doi.org/10.1063/5.0158859
Abstract: Two-dimensional (2D) ultra-thin materials are more crucial than their bulk counterparts for the covalent functionalization of their surface owing to atomic thinness, large surface-to-volume ratio, and high reactivity of surface atoms having unoccupied orbitals. Since the surface of a 2D material is composed of atoms having unoccupied orbitals, covalent functionalization enables one to improve or precisely modify the properties of the ultra-thin materials. Chemical functionalization of 2D materials not only modifies their intrinsic properties but also makes them adapted for nanotechnology applications. Such engineered materials have been used in many different applications with their improved properties. In the present Perspective, we begin with a brief history of functionalization followed by the introduction of functionalized 2D materials. Our Perspective is composed of the following sections: the applications areas of 2D graphene and graphene oxide crystals, transition metal dichalcogenides, and in-plane anisotropic black phosphorus, all of which have been widely used in different nanotechnology applications. Finally, our Perspectives on the future directions of applications of functionalized 2D materials are given. The present Perspective sheds light on the current progress in nanotechnological applications of engineered 2D materials through surface functionalization.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
DOI: 10.1063/5.0158859
|
“Soliton motion induced along ferromagnetic skyrmion chains in chiral thin nanotracks”. Souza JCB, Vizarim NP, Reichhardt CJO, Reichhardt C, Venegas PA, Journal of magnetism and magnetic materials 587, 171280 (2023). http://doi.org/10.1016/J.JMMM.2023.171280
Abstract: Using atomistic magnetic simulations we investigate the soliton motion along a pinned skyrmion chain containing an interstitial skyrmion. We find that the soliton can exhibit stable motion along the chain without a skyrmion Hall effect for an extended range of drives. Under a constant drive the solitons have a constant velocity. We also measure the skyrmion velocity-current curves and identify the signatures of different phases including a pinned phase, stable soliton motion, and quasi-free motion at higher drives where all of the skyrmions depin from the pinning centers and move along the rigid wall. In the quasi-free motion regime, the velocity is oscillatory due to the motion of the skyrmions over the pinning sites. For increasing pinning strength, the onset of soliton motion shifts to higher values of current density. We also find that for stronger pinning, the characteristic velocity-current shape is affected by the annihilation of single or multiple skyrmions in the drive interval over which the soliton motion occurs. Our results indicate that stable skyrmion soliton motion is possible and that the solitons could be used as information carriers instead of the skyrmions themselves for technological applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1016/J.JMMM.2023.171280
|
“Black titania by sonochemistry : a critical evaluation of existing methods”. Raes A, Ninakanti R, Van den Bergh L, Borah R, Van Doorslaer S, Verbruggen SW, Ultrasonics sonochemistry 100, 106601 (2023). http://doi.org/10.1016/J.ULTSONCH.2023.106601
Abstract: In the field of photocatalysis, the fabrication of black titania is a booming topic, as it offers a system with improved solar light harvesting properties and increased overall efficiency. The darkening of white TiO2 powders can be ascribed to surface hydroxylation, oxygen vacancies, Ti3+ centres, or a combination thereof. A handful of studies suggests these defects can be conveniently introduced by acoustic cavitation, generated during sonochemical treatment of pristine TiO2 powders. In reproducing these studies, P25 TiO2 samples were ultrasonicated for various hours with a power density of 8000 W/L, resulting in powders that indeed became gradually darker with increasing sonication time. However, HAADF–STEM revealed that extensive erosion of the sonotrode tip took place and contaminated the samples, which appeared to be the primary reason for the observed colour change. This was confirmed by UV–Vis DRS and DRIFTS, that showed no significant alteration of the catalyst surface after sonication. EPR measurements showed that only an insignificant fraction of Ti3+ centres were produced, far less than in a TiO2 sample that was chemically reduced with NaBH4. No evidence of the presence oxygen vacancies could be found. The enhanced photocatalytic activities of ultrasonicated materials reported in literature can therefore not be ascribed to the synthesis of actual black (defected) TiO2, but rather to specific changes in morphology as a result of acoustic cavitation. Also, this study underlines the importance of considering probe erosion in sonochemical catalyst synthesis, which is an unavoidable side effect that can have an important impact on the catalyst appearance, properties and performance.
Keywords: A1 Journal article; Theory and Spectroscopy of Molecules and Materials (TSM²); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 8.4
DOI: 10.1016/J.ULTSONCH.2023.106601
|
“The role of carbon monoxide in the catalytic synthesis of endohedral carbyne”. Mehmonov K, Ergasheva A, Yusupov M, Khalilov U, Journal of applied physics 134, 144303 (2023). http://doi.org/10.1063/5.0160892
Abstract: The unique physical properties of carbyne, a novel carbon nanostructure, have attracted considerable interest in modern nanotechnology. While carbyne synthesis has been accomplished successfully using diverse techniques, the underlying mechanisms governing the carbon monoxide-dependent catalytic synthesis of endohedral carbyne remain poorly understood. In this simulation-based study, we investigate the synthesis of endohedral carbyne from carbon and carbon monoxide radicals in the presence of a nickel catalyst inside double-walled carbon nanotubes with a (5,5)@(10,10) structure. The outcome of our investigation demonstrates that the incorporation of the carbon atom within the Ni-n@(5,5)@(10,10) model system initiates the formation of an elongated carbon chain. In contrast, upon the introduction of carbon monoxide radicals, the growth of the carbyne chain is inhibited as a result of the oxidation of endohedral nickel clusters by oxygen atoms after the initial steps of nucleation. Our findings align with prior theoretical, simulation, and experimental investigations, reinforcing their consistency and providing valuable insights into the synthesis of carbyne-based nanodevices that hold promising potential for future advancements in nanotechnology.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.2
DOI: 10.1063/5.0160892
|
“Meta-analysis of CO₂, conversion, energy efficiency, and other performance data of plasma-catalysis reactors with the open access PIONEER database”. Salden A, Budde M, Garcia-Soto CA, Biondo O, Barauna J, Faedda M, Musig B, Fromentin C, Nguyen-Quang M, Philpott H, Hasrack G, Aceto D, Cai Y, Jury FA, Bogaerts A, Da Costa P, Engeln R, Galvez ME, Gans T, Garcia T, Guerra V, Henriques C, Motak M, Navarro MV, Parvulescu VI, Van Rooij G, Samojeden B, Sobota A, Tosi P, Tu X, Guaitella O, Journal of energy chemistry 86, 318 (2023). http://doi.org/10.1016/J.JECHEM.2023.07.022
Abstract: This paper brings the comparison of performances of CO2 conversion by plasma and plasma-assisted catalysis based on the data collected from literature in this field, organised in an open access online data-base. This tool is open to all users to carry out their own analyses, but also to contributors who wish to add their data to the database in order to improve the relevance of the comparisons made, and ultimately to improve the efficiency of CO2 conversion by plasma-catalysis. The creation of this database and data-base user interface is motivated by the fact that plasma-catalysis is a fast-growing field for all CO2 con-version processes, be it methanation, dry reforming of methane, methanolisation, or others. As a result of this rapid increase, there is a need for a set of standard procedures to rigorously compare performances of different systems. However, this is currently not possible because the fundamental mechanisms of plasma-catalysis are still too poorly understood to define these standard procedures. Fortunately how-ever, the accumulated data within the CO2 plasma-catalysis community has become large enough to war-rant so-called “big data” studies more familiar in the fields of medicine and the social sciences. To enable comparisons between multiple data sets and make future research more effective, this work proposes the first database on CO2 conversion performances by plasma-catalysis open to the whole community. This database has been initiated in the framework of a H2020 European project and is called the “PIONEER DataBase”. The database gathers a large amount of CO2 conversion performance data such as conversion rate, energy efficiency, and selectivity for numerous plasma sources coupled with or without a catalyst. Each data set is associated with metadata describing the gas mixture, the plasma source, the nature of the catalyst, and the form of coupling with the plasma. Beyond the database itself, a data extraction tool with direct visualisation features or advanced filtering functionalities has been developed and is available online to the public. The simple and fast visualisation of the state of the art puts new results into context, identifies literal gaps in data, and consequently points towards promising research routes. More advanced data extraction illustrates the impact that the database can have in the understanding of plasma-catalyst coupling. Lessons learned from the review of a large amount of literature during the setup of the database lead to best practice advice to increase comparability between future CO2 plasma-catalytic studies. Finally, the community is strongly encouraged to contribute to the database not only to increase the visibility of their data but also the relevance of the comparisons allowed by this tool. (c) 2023 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press. This is an open access article under the CC BY license (http://creati- vecommons.org/licenses/by/4.0/).
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 13.1
DOI: 10.1016/J.JECHEM.2023.07.022
|
“Superconductor-semiconductor hybrid capacitance with a nonlinear charge-voltage profile”. Lauwens J, Kerkhofs L, Sala A, Sorée B, Journal of physics: D: applied physics 57, 025301 (2024). http://doi.org/10.1088/1361-6463/ACFE87
Abstract: Electronic devices that work in the quantum regime often employ hybrid nanostructures to bring about a nonlinear behaviour. The nonlinearity that these can provide has proven to be useful, in particular, for applications in quantum computation. Here we present a hybrid device that acts as a capacitor with a nonlinear charge-voltage relation. The device consists of a nanowire placed between the plates of a coplanar capacitor, with a co-parallel alignment. At low temperatures, due to the finite density of states on the nanowire, the charge distribution in the capacitor is uneven and energy-dependent, resulting in a charge-dependent effective capacitance. We study this system analytically and numerically, and show that the nonlinearity of the capacitance is significant enough to be utilized in circuit quantum electrodynamics. The resulting nonlinearity can be switched on, modulated, and switched off by an external potential, thus making this capacitive device highly versatile for uses in quantum computation.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1088/1361-6463/ACFE87
|
“CO₂, electrochemical reduction with Zn-Al layered double hydroxide-loaded gas-diffusion electrode”. Nakazato R, Matsumoto K, Yamaguchi N, Cavallo M, Crocella V, Bonino F, Quintelier M, Hadermann J, Rosero-navarro NC, Miura A, Tadanaga K, Electrochemistry 91, 097003 (2023). http://doi.org/10.5796/ELECTROCHEMISTRY.23-00080
Abstract: Carbon dioxide electrochemical reduction (CO2ER) has attracted considerable attention as a technology to recycle CO2 into raw materials for chemicals using renewable energies. We recently found that Zn-Al layered double hydroxides (Zn-Al LDH) have the CO-forming CO2ER activity. However, the activity was only evaluated by using the liquid-phase CO2ER. In this study, Ni-Al and Ni-Fe LDHs as well as Zn-Al LDH were synthesized using a facile coprecipitation process and the gas-phase CO2ER with the LDH-loaded gas-diffusion electrode (GDE) was examined. The products were characterized by XRD, STEM-EDX, BF-TEM and ATR-IR spectroscopy. In the ATR-IR results, the interaction of CO2 with Zn-Al LDH showed a different carbonates evolution with respect to other LDHs, suggesting a different electrocatalytic activity. The LDH-loaded GDE was prepared by simple drop-casting of a catalyst ink onto carbon paper. For gas-phase CO2ER, only Zn-Al LDH exhibited the CO2ER activity for carbon monoxide (CO) formation. By using different potassium salt electrolytes affording neutral to strongly basic conditions, such as KCl, KHCO3 and KOH, the gas-phase CO2ER with Zn-Al LDH-loaded GDE showed 1.3 to 2.1 times higher partial current density for CO formation than the liquid-phase CO2ER.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.5796/ELECTROCHEMISTRY.23-00080
|
“Plasma-Assisted Dry Reforming of CH4: How Small Amounts of O2Addition Can Drastically Enhance the Oxygenate Production─Experiments and Insights from Plasma Chemical Kinetics Modeling”. Li S, Sun J, Gorbanev Y, van’t Veer K, Loenders B, Yi Y, Kenis T, Chen Q, Bogaerts A, ACS Sustainable Chemistry &, Engineering 11, 15373 (2023). http://doi.org/10.1021/acssuschemeng.3c04352
Abstract: Plasma-based dry reforming of methane (DRM) into
high-value-added oxygenates is an appealing approach to enable
otherwise thermodynamically unfavorable chemical reactions at
ambient pressure and near room temperature. However, it suffers
from coke deposition due to the deep decomposition of CH4. In this
work, we assess the DRM performance upon O2 addition, as well as
varying temperature, CO2/CH4 ratio, discharge power, and gas
residence time, for optimizing oxygenate production. By adding O2,
the main products can be shifted from syngas (CO + H2) toward
oxygenates. Chemical kinetics modeling shows that the improved
oxygenate production is due to the increased concentration of
oxygen-containing radicals, e.g., O, OH, and HO2, formed by electron
impact dissociation [e + O2 → e + O + O/O(1D)] and subsequent
reactions with H atoms. Our study reveals the crucial role of oxygen-coupling in DRM aimed at oxygenates, providing practical
solutions to suppress carbon deposition and at the same time enhance the oxygenates production in plasma-assisted DRM.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 8.4
DOI: 10.1021/acssuschemeng.3c04352
|
“Geospatial environmental techno-economic assessment of pretreatment technologies for bioethanol production”. Vasilakou K, Nimmegeers P, Billen P, Van Passel S, Renewable and sustainable energy reviews 187, 113743 (2023). http://doi.org/10.1016/J.RSER.2023.113743
Abstract: Second-generation biofuels, starting from lignocellulosic biomass, are considered as a renewable alternative for fossil fuels with lower environmental impact and potentially higher supply and energy security. The economic and environmental performance of second-generation bioethanol production from corn stover in the European Union (EU) is studied, starting in Belgium as base case. A comparative environmental techno-economic assessment has been conducted, with process simulations in Aspen Plus and corn stover availability data in thirteen EU countries to calculate minimum ethanol selling prices (MESP) and Greenhouse gas emissions (GHGe). In this analysis, the emphasis is on the comparison of different pretreatment technologies, namely (i) dilute acid, (ii) alkaline, (iii) steam explosion and (iv) liquid hot water. Dilute acid showed the best economic and environmental performance for the base case scenario. Within the EU, Hungary and Romania presented the lowest MESP for the steam explosion model at 0.39 and 0.43 EUR/L respectively. Poland showed the lowest GHGe, at 0.46 kg CO2eq/L for the alkaline model, mainly due to the avoided product allocation on electricity and its high carbon intensity in the electricity generation sector. The second lowest GHGe were obtained in France for the dilute acid model and are attributed to its low agricultural emissions intensity. This study identifies a location-dependence of the economic and environmental performance of pretreatment technologies, which can be extrapolated from the EU to other large regions around the world and should be taken into consideration by decision-makers.
Keywords: A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Impact Factor: 15.9
DOI: 10.1016/J.RSER.2023.113743
|
“Stories of the life of Saint George : materials and techniques from a Barbelli mural painting”. Menegaldo B, Aleccia D, Nuyts G, Amato A, Orsega EF, Moro G, Balliana E, De Wael K, Moretto LM, Beltran V, Studies in conservation , 1 (2023). http://doi.org/10.1080/00393630.2023.2262842
Abstract: Gian Giacomo Inchiocchio (1604-1656), better known as Barbelli, was one of the main exponents of Lombard painting of the seventeenth century. A large body of work is attributed to him, encompassing a wide range of drawings, murals, and oil paintings. However, despite his broad production, there are still many open questions regarding his painting techniques and materials. In this paper, a multi-analytical study of the cycle Stories of the life of Saint George that originally decorated the presbytery of the parish church of Casaletto Vaprio (Cremona, Italy) was performed, combining non-invasive techniques with the characterisation of selected micro samples. Results show that Barbelli used a very limited number of inorganic pigments, often mixing them together to create different colours and shades. Remains of caseinate and degradation products (i.e. weddellite and whewellite) related to the strappo intervention were also highlighted. The study helped to decipher the materials and technique of this painting, providing data that can be used as a reference to study his extensive production.
Keywords: A1 Journal article; Art; History; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Impact Factor: 0.8
DOI: 10.1080/00393630.2023.2262842
|
Vermeulen S, Cools J, Staes J, Van Passel S (2023) A review of economic assessments of drought risk reduction approaches in agriculture. 118909–118912
Abstract: Due to climate change, the frequency and intensity of droughts are expected to increase. To improve resilience to droughts, proactive drought management is essential. Economic assessments are typically included to decide on the drought risk-reducing investments to make. The choice of both methods and scope of economic assessments influences the outcome, and thus the investment choice. This paper aims to identify how comprehensively economic assessments are applied in practice. Through a systematic literature review, 14 actual economic assessments are identified and their methods are evaluated based on seven criteria for economic assessments as derived from the United Nations Framework Convention on Climate Change (UNFCCC). The results show that in practice, economic assessments rarely address all criteria. Applying a limited number of criteria reduces the scope and narrows the approach, possibly leading to the underestimation of drought risk reduction approaches’ related benefits. Applying the seven criteria in practice will improve the results of economic assessments of drought risk reduction measures, allowing for optimal investment selection. Based on the different criteria, a Framework for Economic Assessments of Drought Risk-Reducing Applications (FEADRRA) is proposed. Applying the criteria of the framework can support decision-makers in drought risk management and in carrying out the most fitting drought interventions.
Keywords: Administrative Services; A1 Journal article; Economics; Ecosphere; Engineering Management (ENM)
Impact Factor: 8.7
DOI: 10.1016/J.JENVMAN.2023.118909
|
“Editorial hydrogen production storage and use”. Perreault P, Preuster P, Current opinion in green and sustainable chemistry 44, 100861 (2023). http://doi.org/10.1016/J.COGSC.2023.100861
Abstract: In the pursuit of clean and sustainable energy sources, hydrogen has emerged as a key contender, offering high energy density and the potential to serve as a carbon-neutral fuel. However, one of the major challenges associated with hydrogen is efficient and safe storage and transportation. In this Special Edition, we delve into the exciting developments in the upcoming hydrogen economy, from its sustainable production to chemical hydrogen storage. Some of our reviews focus on particular technologies namely on liquid organic hydrogen carriers (LOHCs) and the utilization of ammonia as a hydrogen carrier.
Keywords: Editorial; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 9.3
DOI: 10.1016/J.COGSC.2023.100861
|
“The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research”. Sargin GO, Sarikurt S, Sevincli H, Sevik C, Journal of applied physics 133, 150902 (2023). http://doi.org/10.1063/5.0130350
Abstract: The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
DOI: 10.1063/5.0130350
|
Nakazato R, Matsumoto K, Yamaguchi N, Cavallo M, Crocella V, Bonino F, Quintelier M, Hadermann J, Rosero-Navarro NC, Miura A, Tadanaga K (2023) CO2 Electrochemical Reduction with Zn-Al Layered Double Hydroxide-Loaded Gas-Diffusion Electrode (Supporting Information)
Abstract: Carbon dioxide electrochemical reduction (CO2ER) has attracted considerable attention as a technology to recycle CO2 into raw materials for chemicals using renewable energies. We recently found that Zn-Al layered double hydroxides (Zn-Al LDH) have the CO-forming CO2ER activity. However, the activity was only evaluated by using the liquid-phase CO2ER. In this study, Ni-Al and Ni-Fe LDHs as well as Zn-Al LDH were synthesized using a facile coprecipitation process and the gas-phase CO2ER with the LDH-loaded gas-diffusion electrode (GDE) was examined. The products were characterized by XRD, STEM-EDX, BF-TEM and ATR-IR spectroscopy. In the ATR-IR results, the interaction of CO2 with Zn-Al LDH showed a different carbonates evolution with respect to other LDHs, suggesting a different electrocatalytic activity. The LDH-loaded GDE was prepared by simple drop-casting of a catalyst ink onto carbon paper. For gas-phase CO2ER, only Zn-Al LDH exhibited the CO2ER activity for carbon monoxide (CO) formation. By using different potassium salt electrolytes affording neutral to strongly basic conditions, such as KCl, KHCO3 and KOH, the gas-phase CO2ER with Zn-Al LDH-loaded GDE showed 1.3 to 2.1 times higher partial current density for CO formation than the liquid-phase CO2ER.
Keywords: Dataset; Electron microscopy for materials research (EMAT)
DOI: 10.50892/DATA.ELECTROCHEMISTRY.24069993
|
“Effect of lipid oxidation on the channel properties of Cx26 hemichannels : a molecular dynamics study”. Oliveira MC, Cordeiro RM, Bogaerts A, Archives of biochemistry and biophysics 746, 109741 (2023). http://doi.org/10.1016/J.ABB.2023.109741
Abstract: Intercellular communication plays a crucial role in cancer, as well as other diseases, such as inflammation, tissue degeneration, and neurological disorders. One of the proteins responsible for this, are connexins (Cxs), which come together to form a hemichannel. When two hemichannels of opposite cells interact with each other, they form a gap junction (GJ) channel, connecting the intracellular space of these cells. They allow the passage of ions, reactive oxygen and nitrogen species (RONS), and signaling molecules from the interior of one cell to another cell, thus playing an essential role in cell growth, differentiation, and homeostasis. The importance of GJs for disease induction and therapy development is becoming more appreciated, especially in the context of oncology. Studies have shown that one of the mechanisms to control the formation and disruption of GJs is mediated by lipid oxidation pathways, but the underlying mechanisms are not well understood. In this study, we performed atomistic molecular dynamics simulations to evaluate how lipid oxidation influences the channel properties of Cx26 hemichannels, such as channel gating and permeability. Our results demonstrate that the Cx26 hemichannel is more compact in the presence of oxidized lipids, decreasing its pore diameter at the extracellular side and increasing it at the amino terminus domains, respectively. The permeability of the Cx26 hemichannel for water and RONS molecules is higher in the presence of oxidized lipids. The latter may facilitate the intracellular accumulation of RONS, possibly increasing oxidative stress in cells. A better understanding of this process will help to enhance the efficacy of oxidative stress-based cancer treatments.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.9
DOI: 10.1016/J.ABB.2023.109741
|
“Modeling symmetric and defect-free carbon schwarzites into various zeolite templates”. Marazzi E, Ghojavand A, Pirard J, Petretto G, Charlier J-C, Rignanese G-M, Carbon 215, 118385 (2023). http://doi.org/10.1016/J.CARBON.2023.118385
Abstract: Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018). However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes – CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 10.9
DOI: 10.1016/J.CARBON.2023.118385
|
“The circular economy potential of reversible bonding in smartphones”. Parchomenko A, De Smet S, Pals E, Vanderreydt I, Van Opstal W, Sustainable Production and Consumption 41, 362 (2023). http://doi.org/10.1016/J.SPC.2023.08.017
Abstract: The increased use of adhesive bonding in manufacturing is an important barrier to implement circular economy strategies, including repair, refurbishment, and high-quality recycling. The circular economy potential of reversible adhesives that are debondable on demand, however, remains largely unexplored. In this paper we apply an integrated technology-agnostic framework to smartphones to identify and quantify the circular econ-omy potential of reversible bonding. In this framework we combine insights from Life Cycle Assessment, Life Cycle Costing, and Statistical Entropy Analysis. We find that reversible bonding of smartphones can be an enabler for circular strategies and have a considerable positive impact on preserving higher functionality on a product, component, and material level. The major added value of reversible bonding is its potential to replace and update parts, retaining the main environmental hotspot of a smartphone. Firms, however, will not likely switch to this technology, even though bonding and debonding make up only a small fraction of total lifecycle costs. Therefore, policy recommendations include mandatory policies on repairability and public procurement favouring the use of reversible bonding techniques. This would alter incentives in contexts where consumer preferences for lease markets cannot be taken for granted. The evaluation of different debonding scenarios from three distinct per-spectives provides a comprehensive, more reliable, and robust understanding of the trade-offs related to debonding and its potential contribution to the circular economy.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 12.1
DOI: 10.1016/J.SPC.2023.08.017
|
“Tuning of exciton type by environmental screening”. Lima ILC, Milošević, MV, Peeters FM, Chaves A, Physical review B 108, 115303 (2023). http://doi.org/10.1103/PHYSREVB.108.115303
Abstract: We theoretically investigate the binding energy and electron-hole (e-h) overlap of excitonic states confined at the interface between two-dimensional materials with type-II band alignment, i.e., with lowest conduction and highest valence band edges placed in different materials, arranged in a side-by-side planar heterostructure. We propose a variational procedure within the effective mass approximation to calculate the exciton ground state and apply our model to a monolayer MoS2/WS2 heterostructure. The role of nonabrupt interfaces between the materials is accounted for in our model by assuming a WxMo1-xS2 alloy around the interfacial region. Our results demonstrate that (i) interface-bound excitons are energetically favorable only for small interface thickness and/or for systems under high dielectric screening by the materials surrounding the monolayer, and that (ii) the interface exciton binding energy and its e-h overlap are controllable by the interface width and dielectric environment.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 1
DOI: 10.1103/PHYSREVB.108.115303
|
“Influence of neutron irradiation on X-ray diffraction, Raman spectrum and photoluminescence from pyrolytic and hot-pressed hexagonal boron nitride”. Zhou S, Xu W, Xiao Y, Xiao H, Zhang J, Wang Z, He G, Liu J, Li Y, Peeters FM, Journal of luminescence 263, 120118 (2023). http://doi.org/10.1016/J.JLUMIN.2023.120118
Abstract: Hexagonal boron nitride (hBN) is considered as an ideal semiconductor material for solid-state neutron detector, owing to its large neutron scattering section because of the low atomic number of B and excellent physical properties. Here we study the influence of neutron irradiation on crystal structure and on intermediate energy state (IMES) levels induced by the presence of impurities and defects in hBN. Large-size and thick pyrolytic and hot-pressed hBN (PBN and HBN) samples, which can be directly applied for neutron detector devices, are prepared and bombarded by neutrons with different irradiation fluences. The SEM and TEM are used to observe the sample difference of PBN and HBN. X-ray diffraction and Raman spectroscopy are applied to examine the influence of neutron irradiation on lattice structures along different crystal directions of PBN and HBN samples. Photoluminescence (PL) is employed to study the effect of neutron irradiation on IMESs in these samples. We find that the neutron irradiation does not alter the in-plane lattice structures of both PBN and HBN samples, but it can release the inter-layer tensions induced by sample growth of the PBN samples. Interestingly and surprisingly, the neutron irradiation does not affect the IMES levels responsible for PL generation, where PL is attributed mainly from phonon-assisted radiative electron-hole coupling for both PBN and HBN samples. Furthermore, the results indicate that the neutron irradiation can weaken the effective carrier-phonon coupling and exciton transitions in PBN and HBN samples. Overall, both PBN and HBN samples show some degree of the resistance to neutron irradiation in terms of these basic physical properties. The interesting and important findings from this work can help us to gain an in-depth understanding of the influence of neutron irradiation on basic physical properties of hBN materials. These effects can be taken into account when designing and applying the hBN materials for neutron detectors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.6
Times cited: 1
DOI: 10.1016/J.JLUMIN.2023.120118
|