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Author | Sun, J.; Qu, Z.; Gao, Y.; Li, T.; Hong, J.; Zhang, T.; Zhou, R.; Liu, D.; Tu, X.; Chen, G.; Brüser, V.; Weltmann, K.-D.; Mei, D.; Fang, Z.; Borras, A.; Barranco, A.; Xu, S.; Ma, C.; Dou, L.; Zhang, S.; Shao, T.; Chen, G.; Liu, D.; Lu, X.; Bo, Z.; Chiang, W.-H.; Vasilev, K.; Keidar, M.; Nikiforov, A.; Jalili, A.R.; Cullen, P.J.; Dai, L.; Hessel, V.; Bogaerts, A.; Murphy, A.B.; Zhou, R.; Ostrikov, K.(K.) | ||||
Title | Plasma power-to-X (PP2X): status and opportunities for non-thermal plasma technologies | Type | A1 Journal Article | ||
Year | 2024 | Publication | Journal of Physics D: Applied Physics | Abbreviated Journal | J. Phys. D: Appl. Phys. |
Volume | 57 | Issue | 50 | Pages | 503002 |
Keywords | A1 Journal Article; plasma power-to-X, non-thermal plasma, gas conversion, plasma catalysis, renewable energy; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | This article discusses the ‘power-to-X’ (P2X) concept, highlighting the integral role of non-thermal plasma (NTP) in P2X for the eco-friendly production of chemicals and valuable fuels. NTP with unique thermally non-equilibrium characteristics, enables exotic reactions to occur under ambient conditions. This review summarizes the plasma-based P2X systems, including plasma discharges, reactor configurations, catalytic or non-catalytic processes, and modeling techniques. Especially, the potential of NTP to directly convert stable molecules including CO<sub>2</sub>, CH<sub>4</sub>and air/N<sub>2</sub>is critically examined. Additionally, we further present and discuss hybrid technologies that integrate NTP with photocatalysis, electrocatalysis, and biocatalysis, broadening its applications in P2X. It concludes by identifying key challenges, such as high energy consumption, and calls for the outlook in plasma catalysis and complex reaction systems to generate valuable products efficiently and sustainably, and achieve the industrial viability of the proposed plasma P2X strategy. | ||||
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Language | Wos | Publication Date | 2024-12-20 | ||
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ISSN | 0022-3727 | ISBN | Additional Links | ||
Impact Factor | 3.4 | Times cited | Open Access | ||
Notes | Alexander von Humboldt Foundation; National Science Foundation, 1747760 ; Australian Research Council; | Approved | Most recent IF: 3.4; 2024 IF: 2.588 | ||
Call Number | PLASMANT @ plasmant @ | Serial | 9330 | ||
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Author | Arenas Esteban, D.; Wang, D.; Kadu, A.; Olluyn, N.; Sánchez-Iglesias, A.; Gomez-Perez, A.; González-Casablanca, J.; Nicolopoulos, S.; Liz-Marzán, L.M.; Bals, S. | ||||
Title | Quantitative 3D structural analysis of small colloidal assemblies under native conditions by liquid-cell fast electron tomography | Type | A1 Journal Article | ||
Year | 2024 | Publication | Nature Communications | Abbreviated Journal | Nat Commun |
Volume | 15 | Issue | 1 | Pages | 6399 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | Electron tomography has become a commonly used tool to investigate the three-dimensional (3D) structure of nanomaterials, including colloidal nanoparticle assemblies. However, electron microscopy is typically done under high-vacuum conditions, requiring sample preparation for assemblies obtained by wet colloid chemistry methods. This involves solvent evaporation and deposition on a solid support, which consistently alters the nanoparticle organization. Here, we suggest using electron tomography to study nanoparticle assemblies in their original colloidal liquid environment. To address the challenges related to electron tomography in liquid, we devise a method that combines fast data acquisition in a commercial liquid-cell with a dedicated alignment and reconstruction workflow. We present the advantages of this methodology in accurately characterizing two different systems. 3D reconstructions of assemblies comprising polystyrene-capped Au nanoparticles encapsulated in polymeric shells reveal less compact and more distorted configurations for experiments performed in a liquid medium compared to their dried counterparts. A similar expanded trend can be observed in quantitative analysis of the surface-to-surface distances of self-assembled Au nanorods in water rather than in a vacuum, which agrees with bulk measurements. This study, therefore, emphasizes the importance of developing high-resolution characterization tools that preserve the native environment of colloidal nanostructures. | ||||
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Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001281 | Publication Date | 2024-07-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 16.6 | Times cited | Open Access | ||
Notes | S.B., D.A.E., D.W., N.O., and A.K. acknowledge financial support from ERC Consolidator Grant Number 815128 REALNANO and Horizon Europe MSCA-SE no. 101131111 – DELIGHT. D.W. acknowledges an Individual Fellowship funded by the Marie Skłodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom). L.M.L.M. acknowledges financial support from Project PID2020-117779RB-I00, State Research Agency of Spain, Ministry of Science and Innovation. | Approved | Most recent IF: 16.6; 2024 IF: 12.124 | ||
Call Number | EMAT @ emat @c:irua:207654 | Serial | 9272 | ||
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Author | Ghosh, S.; Pradhan, B.; Bandyopadhyay, A.; Skvortsova, I.; Zhang, Y.; Sternemann, C.; Paulus, M.; Bals, S.; Hofkens, J.; Karki, K.J.; Materny, A. | ||||
Title | Rashba-type band splitting effect in 2D (PEA)₂PbI₄ perovskites and its impact on exciton-phonon coupling | Type | A1 Journal article | ||
Year | 2024 | Publication | The journal of physical chemistry letters | Abbreviated Journal | |
Volume | 15 | Issue | 31 | Pages | 7970-7978 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Despite a few recent reports on Rashba effects in two-dimensional (2D) Ruddlesden-Popper (RP) hybrid perovskites, the precise role of organic spacer cations in influencing Rashba band splitting remains unclear. Here, using a combination of temperature-dependent two-photon photoluminescence (2PPL) and time-resolved photoluminescence spectroscopy, alongside density functional theory (DFT) calculations, we contribute to significant insights into the Rashba band splitting found for 2D RP hybrid perovskites. The results demonstrate that the polarity of the organic spacer cation is crucial in inducing structural distortions that lead to Rashba-type band splitting. Our investigations show that the intricate details of the Rashba band splitting occur for organic cations with low polarity but not for more polar ones. Furthermore, we have observed stronger exciton-phonon interactions due to the Rashba-type band splitting effect. These findings clarify the importance of selecting appropriate organic spacer cations to manipulate the electronic properties of 2D perovskites. | ||||
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Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001280 | Publication Date | 2024-07-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 5.7 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 5.7; 2024 IF: 9.353 | |||
Call Number | UA @ admin @ c:irua:207672 | Serial | 9313 | ||
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Author | Chowdhury, M.S.; Esteban, D.A.; Amin, R.; Román-Freijeiro, C.; Rösch, E.L.; Etzkorn, M.; Schilling, M.; Ludwig, F.; Bals, S.; Salgueiriño, V.; Lak, A. | ||||
Title | Organic Molecular Glues to Design Three-Dimensional Cubic Nano-assemblies of Magnetic Nanoparticles | Type | A1 Journal Article | ||
Year | 2024 | Publication | Chemistry of Materials | Abbreviated Journal | Chem. Mater. |
Volume | 36 | Issue | 14 | Pages | 6865-6876 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
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Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001275 | Publication Date | 2024-07-23 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 8.6 | Times cited | Open Access | ||
Notes | Ministerio de Ciencia e Innovaci?n, PID2020-119242-I00 ; Deutsche Forschungsgemeinschaft, LA 4923/3-1 RTG 1952 ; Horizon 2020 Framework Programme, 823717 ; | Approved | Most recent IF: 8.6; 2024 IF: 9.466 | ||
Call Number | EMAT @ emat @c:irua:207594 | Serial | 9258 | ||
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Author | Quintelier, M.; Hajizadeh, A.; Zintler, A.; Gonçalves, B.F.; Fernández de Luis, R.; Esrafili Dizaji, L.; Vande Velde, C.M.L.; Wuttke, S.; Hadermann, J. | ||||
Title | In SituStudy of the Activation Process of MOF-74 Using Three-Dimensional Electron Diffraction | Type | A1 Journal Article | ||
Year | 2024 | Publication | Chemistry of Materials | Abbreviated Journal | Chem. Mater. |
Volume | Issue | Pages | |||
Keywords | A1 Journal Article; 3DED; MOFs; in situ; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | Metal–organic framework (MOF)-74 is known for its effectiveness in selectively capturing carbon dioxide (CO2). Especially the Zn and Cu versions of MOF-74 show high efficiency of this material for CO2. However, the activation of this MOF, which is a crucial step for its utilization, is so far not well understood. Here, we are closing the knowledge gap by examining the activation using, for the first time in the MOF, three-dimensional electron diffraction (3DED) during in situ heating. The use of state-of-the-art direct electron detectors enables rapid acquisition and minimal exposure times, therefore minimizing beam damage to the very electron beam-sensitive MOF material. The activation process of Zn-MOF-74 and Cu-MOF-74 is systematically studied in situ, proving the creation of open metal sites. Differences in thermal stability between Zn-MOF-74 and Cu-MOF-74 are attributed to the strength of the metal–oxygen bonds and Jahn–Teller distortions. In the case of Zn-MOF-74, we observe previously unknown remaining electrostatic potentials inside the MOF pores, which indicate the presence of remaining atoms that might impede gas flow throughout the structure when using the MOF for absorption purposes. We believe our study exemplifies the significance of employing advanced characterization techniques to enhance our material understanding, which is a crucial step for unlocking the full potential of MOFs in various applications. | ||||
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Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001275 | Publication Date | 2024-07-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 8.6 | Times cited | Open Access | ||
Notes | European Regional Development Fund, PID2021-122940OB-C31 ; H2020 Energy, 101022633 ; Universiteit Antwerpen, BOF TOP 38689 ; H2020 Marie Sklodowska-Curie Actions, 956099 ; Fonds Wetenschappelijk Onderzoek, I003218N ; Japan Science and Technology Agency, JPMJSC2102 ; Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo; Agencia Estatal de Investigaci?n,Ministerio de Ciencia, Innovaci?n y Universidades, PID2021-122940OB-C31 TED2021-130621B-C42 ; | Approved | Most recent IF: 8.6; 2024 IF: 9.466 | ||
Call Number | EMAT @ emat @c:irua:207555 | Serial | 9255 | ||
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Author | Vertongen, R.; De Felice, G.; van den Bogaard, H.; Gallucci, F.; Bogaerts, A.; Li, S. | ||||
Title | Sorption-Enhanced Dry Reforming of Methane in a DBD Plasma Reactor for Single-Stage Carbon Capture and Utilization | Type | A1 Journal Article | ||
Year | 2024 | Publication | ACS Sustainable Chemistry & Engineering | Abbreviated Journal | ACS Sustainable Chem. Eng. |
Volume | 12 | Issue | 29 | Pages | 10841-10853 |
Keywords | A1 Journal Article; plasma, dry reforming of methane, dielectric barrier discharge, sorbent, carbon capture and utilization, zeolite; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Plasma−sorbent systems are a novel technology for single-stage carbon capture and utilization (CCU), where the plasma enables the desorption of CO2 from a sorbent and the simultaneous conversion to CO. In this study, we test the flexibility of a plasma−sorbent system in a single unit, specifically for sorption-enhanced dry reforming of methane (DRM). The experimental results indicate the selective adsorption of CO2 by the sorbent zeolite 5A in the first step, and CH4 addition during the plasma-based desorption of CO2 enables DRM to various value-added products in the second step, such as H2, CO, hydrocarbons, and the byproduct H2O. Furthermore, our work also demonstrates that zeolite has the potential to increase the conversion of CO2 and CH4, attributed to its capability to capture H2O. Aside from the notable carbon deposition, material analysis shows that the zeolite remains relatively stable under plasma exposure. | ||||
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Language | Wos | Publication Date | 2024-07-22 | ||
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ISSN | 2168-0485 | ISBN | Additional Links | ||
Impact Factor | 8.4 | Times cited | Open Access | ||
Notes | Fonds Wetenschappelijk Onderzoek, 110221N V404823N ; H2020 European Research Council, 810182 ; | Approved | Most recent IF: 8.4; 2024 IF: 5.951 | ||
Call Number | PLASMANT @ plasmant @ | Serial | 9264 | ||
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Author | Kadu, A.; Lucka, F.; Batenburg, K.J. | ||||
Title | Single-shot tomography of discrete dynamic objects | Type | A1 Journal article | ||
Year | 2024 | Publication | IEEE transactions on computational imaging | Abbreviated Journal | |
Volume | 10 | Issue | Pages | 941-952 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | This paper presents a novel method for the reconstruction of high-resolution temporal images in dynamic tomographic imaging, particularly for discrete objects with smooth boundaries that vary over time. Addressing the challenge of limited measurements per time point, we propose a technique that incorporates spatial and temporal information of the dynamic objects. Our method uses the explicit assumption of homogeneous attenuation values of discrete objects. We achieve this computationally through the application of the level-set method for image segmentation and the representation of motion via a sinusoidal basis. The result is a computationally efficient and easily optimizable variational framework that enables the reconstruction of high-quality 2D or 3D image sequences with a single projection per frame. Compared to variational regularization-based methods using similar image models, our approach demonstrates superior performance on both synthetic and pseudo-dynamic real X-ray tomography datasets. The implications of this research extend to improved visualization and analysis of dynamic processes in tomographic imaging, finding potential applications in diverse scientific and industrial domains. The supporting data and code are provided. | ||||
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Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001256 | Publication Date | 2024-06-13 | |
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ISSN | 2573-0436; 2333-9403 | ISBN | Additional Links | UA library record; WoS full record; WoS full record | |
Impact Factor | 5.4 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 5.4; 2024 IF: NA | |||
Call Number | UA @ admin @ c:irua:207017 | Serial | 9315 | ||
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Author | Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. | ||||
Title | Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation | Type | A1 Journal Article | ||
Year | 2024 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
Volume | 128 | Issue | 21 | Pages | 8611-8620 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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Language | Wos | Publication Date | 2024-05-30 | ||
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ISSN | 1932-7447 | ISBN | Additional Links | ||
Impact Factor | 3.7 | Times cited | Open Access | ||
Notes | H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; | Approved | Most recent IF: 3.7; 2024 IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @ | Serial | 9248 | ||
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Author | Long, Y.; Wang, X.; Zhang, H.; Wang, K.; Ong, W.-L.; Bogaerts, A.; Li, K.; Lu, C.; Li, X.; Yan, J.; Tu, X.; Zhang, H. | ||||
Title | Plasma chemical looping : unlocking high-efficiency CO₂ conversion to clean CO at mild temperatures | Type | A1 Journal article | ||
Year | 2024 | Publication | JACS Au | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We propose a plasma chemical looping CO2 splitting (PCLCS) approach that enables highly efficient CO2 conversion into O-2-free CO at mild temperatures. PCLCS achieves an impressive 84% CO2 conversion and a 1.3 mmol g(-1) CO yield, with no O-2 detected. Crucially, this strategy significantly lowers the temperature required for conventional chemical looping processes from 650 to 1000 degrees C to only 320 degrees C, demonstrating a robust synergy between plasma and the Ce0.7Zr0.3O2 oxygen carrier (OC). Systematic experiments and density functional theory (DFT) calculations unveil the pivotal role of plasma in activating and partially decomposing CO2, yielding a mixture of CO, O-2/O, and electronically/vibrationally excited CO2*. Notably, these excited CO2* species then efficiently decompose over the oxygen vacancies of the OCs, with a substantially reduced activation barrier (0.86 eV) compared to ground-state CO2 (1.63 eV), contributing to the synergy. This work offers a promising and energy-efficient pathway for producing O-2-free CO from inert CO2 through the tailored interplay of plasma and OCs. | ||||
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Language | Wos | 001225139200001 | Publication Date | 2024-05-08 | |
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ISSN | ISBN | Additional Links | UA library record; WoS full record | ||
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Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:205970 | Serial | 9166 | ||
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Author | Lugli, L.F.; Fuchslueger, L.; Vallicrosa, H.; Van Langenhove, L.; Ranits, C.; Garberi, P.R.F.; Verryckt, L.; Grau, O.; Brechet, L.; Peguero, G.; Llusia, J.; Ogaya, R.; Marquez, L.; Portillo-Estrada, M.; Ramirez-Rojas, I.; Courtois, E.; Stahl, C.; Sardans, J.; Penuelas, J.; Verbruggen, E.; Janssens, I. | ||||
Title | Contrasting responses of fine root biomass and traits to large-scale nitrogen and phosphorus addition in tropical forests in the Guiana shield | Type | A1 Journal article | ||
Year | 2024 | Publication | Oikos: a journal of ecology | Abbreviated Journal | |
Volume | 2024 | Issue | 4 | Pages | e10412-14 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plant and Ecosystems (PLECO) – Ecology in a time of change | ||||
Abstract | Fine roots mediate plant nutrient acquisition and growth. Depending on soil nutrient availability, plants can regulate fine root biomass and morphological traits to optimise nutrient acquisition. Little is known, however, about the importance of these parameters influencing forest functioning. In this study, we measured root responses to nutrient additions to gain a mechanistic understanding of plant adaptations to nutrient limitation in two tropical forests in French Guiana, differing twofold in their soil nutrient statuses. We analysed the responses of root biomass, mean root diameter (RD), specific root length (SRL), specific root area (SRA), root tissue density (RTD) and carbon (C), nitrogen (N) and phosphorus (P) concentrations in roots down to 15 cm soil depth after three years of N and P additions. At the lower-fertility site Paracou, no changes in root biomass or morphological traits were detected with either N or P addition, although P concentrations in roots increased with P addition. In the higher fertility site, Nouragues, root biomass and P concentrations in roots increased with P addition, with no changes in morphological traits. In contrast, N addition shifted root traits from acquisitive to more conservative by increasing RTD. A significant interaction between N and P in Nouragues pointed to stronger responses to P addition in the absence of N. Our results suggest that the magnitude and direction of root biomass and trait expression were regulated by soil fertility, corroborated by the response to N or P additions. At low fertility sites, we found lower plasticity in root trait expression compared to more fertile conditions, where N and P additions caused stronger and antagonistic responses. Identifying the exact role of mechanisms affecting root nutrient uptake in Amazon forests growing in different soils will be crucial to foresee if and how rapid global changes can affect their carbon allocation. | ||||
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Language | Wos | 001142552200001 | Publication Date | 2024-01-16 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0030-1299 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.4 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.4; 2024 IF: 4.03 | |||
Call Number | UA @ admin @ c:irua:202834 | Serial | 9195 | ||
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Author | Kelly, S.; Mercer, E.; Gorbanev, Y.; Fedirchyk, I.; Verheyen, C.; Werner, K.; Pullumbi, P.; Cowley, A.; Bogaerts, A. | ||||
Title | Plasma-based conversion of martian atmosphere into life-sustaining chemicals: The benefits of utilizing martian ambient pressure | Type | A1 Journal article | ||
Year | 2024 | Publication | Journal of CO2 utilization | Abbreviated Journal | Journal of CO2 Utilization |
Volume | 80 | Issue | Pages | 102668 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We explored the potential of plasma-based In-Situ Resource Utilization (ISRU) for Mars through the conversion of Martian atmosphere (~96% CO2, 2% N2, and 2% Ar) into life-sustaining chemicals. As the Martian surface pressure is about 1% of the Earth’s surface pressure, it is an ideal environment for plasma-based gas conversion using microwave reactors. At 1000 W and 10 Ln/min (normal liters per minute), we produced ~76 g/h of O2 and ~3 g/h of NOx using a 2.45 GHz waveguided reactor at 25 mbar, which is ~3.5 times Mars ambient pressure. The energy cost required to produce O2 was ~0.013 kWh/g, which is very promising compared to recently concluded MOXIE experiments on the Mars surface. This marks a crucial step towards realizing the extension of human exploration. | ||||
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Language | Wos | 001156084300001 | Publication Date | 2024-01-09 | |
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ISSN | 2212-9820 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 7.7 | Times cited | Open Access | Not_Open_Access | |
Notes | We acknowledge financial support by a European Space Agency (ESA) Open Science Innovation Platform study (contract no. 4000137001/21/NL/GLC/ov), the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), the Excellence of Science FWOFNRS PLASyntH2 project (FWO grant no. G0I1822N and EOS no. 4000751) and the Methusalem project of the University of Antwerp. | Approved | Most recent IF: 7.7; 2024 IF: 4.292 | ||
Call Number | PLASMANT @ plasmant @c:irua:202389 | Serial | 8986 | ||
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Author | Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S. | ||||
Title | Coupling the COST reference plasma jet to a microfluidic device: a computational study | Type | A1 Journal article | ||
Year | 2024 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci. Technol. |
Volume | 33 | Issue | 1 | Pages | 015001 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed. | ||||
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Language | Wos | 001136607100001 | Publication Date | 2024-01-01 | |
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ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.8 | Times cited | Open Access | Not_Open_Access | |
Notes | Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute; | Approved | Most recent IF: 3.8; 2024 IF: 3.302 | ||
Call Number | PLASMANT @ plasmant @c:irua:202783 | Serial | 8990 | ||
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Author | Luo, Y.; He, Y.; Ding, Y.; Zuo, L.; Zhong, C.; Ma, Y.; Sun, M. | ||||
Title | Defective biphenylene as high-efficiency hydrogen evolution catalysts | Type | A1 Journal article | ||
Year | 2023 | Publication | Inorganic chemistry | Abbreviated Journal | |
Volume | 63 | Issue | 2 | Pages | 1136-1141 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Electrocatalysts play a pivotal role in advancing the application of water splitting for hydrogen production. This research unveils the potential of defective biphenylenes as high-efficiency catalysts for the hydrogen evolution reaction. Using first-principles simulations, we systematically investigated the structure, stability, and catalytic performance of defective biphenylenes. Our findings unveil that defect engineering significantly enhances the electrocatalytic activity for hydrogen evolution. Specifically, biphenylene with a double-vacancy defect exhibits an outstanding Gibbs free energy of -0.08 eV, surpassing that of Pt, accompanied by a remarkable exchange current density of -3.08 A cm(-2), also surpassing that of Pt. Furthermore, we find the preference for the Volmer-Heyrovsky mechanism in the hydrogen evolution reaction, with a low energy barrier of 0.80 eV. This research provides a promising avenue for developing novel metal-free electrocatalysts for water splitting with earth-abundant carbon elements, making a significant step toward sustainable hydrogen production. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001143581300001 | Publication Date | 2023-12-31 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 4.6 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 4.6; 2023 IF: 4.857 | |||
Call Number | UA @ admin @ c:irua:202780 | Serial | 9018 | ||
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Author | Bagherpour, A.; Baral, P.; Colla, M.-S.; Orekhov, A.; Idrissi, H.; Haye, E.; Pardoen, T.; Lucas, S. | ||||
Title | Tailoring Mechanical Properties of a-C:H:Cr Coatings | Type | A1 Journal Article | ||
Year | 2023 | Publication | Coatings | Abbreviated Journal | Coatings |
Volume | 13 | Issue | 12 | Pages | 2084 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | The development of coatings with tunable performances is critical to meet a wide range of technological applications each one with different requirements. Using the plasma-enhanced chemical vapor deposition (PECVD) process, scientists can create hydrogenated amorphous carbon coatings doped with metal (a-C:H:Me) with a broad range of mechanical properties, varying from those resembling polymers to ones resembling diamond. These diverse properties, without clear relations between the different families, make the material selection and optimization difficult but also very rich. An innovative approach is proposed here based on projected performance indices related to fracture energy, strength, and stiffness in order to classify and optimize a-C:H:Me coatings. Four different a-C:H:Cr coatings deposited by PECVD with Ar/C2H2 discharge under different bias voltage and pressures are investigated. A path is found to produce coatings with a selective critical energy release rate between 5–125 J/m2 without compromising yield strength (1.6–2.7 GPa) and elastic limit (≈0.05). Finally, fine-tuned coatings are categorized to meet desired applications under different testing conditions. | ||||
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Language | Wos | 001136013600001 | Publication Date | 2023-12-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2079-6412 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | Open Access | |||
Notes | Walloon region under the PDR FNRS, C 62/5—PDR/OL 33677636 ; Belgian National Fund for Scientific Research, CDR—J.0113.20 ; National Fund for Scientific Reaserch; | Approved | Most recent IF: NA | ||
Call Number | EMAT @ emat @c:irua:202390 | Serial | 8982 | ||
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Author | Rezaei, M.; Ghasemitarei, M.; Razzokov, J.; Yusupov, M.; Ghorbanalilu, M.; Ejtehadi, M.R. | ||||
Title | In silico study of the impact of oxidation on pyruvate transmission across the hVDAC1 protein channel | Type | A1 Journal article | ||
Year | 2024 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | |
Volume | 751 | Issue | Pages | 109835-109837 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The overexpression of voltage dependent anion channels (VDACs), particularly VDAC1, in cancer cells compared to normal cells, plays a crucial role in cancer cell metabolism, apoptosis regulation, and energy homeostasis. In this study, we used molecular dynamics (MD) simulations to investigate the effect of a low level of VDAC1 oxidation (induced e.g., by cold atmospheric plasma (CAP)) on the pyruvate (Pyr) uptake by VDAC1. Inhibiting Pyr uptake through VDAC1 can suppress cancer cell proliferation. Our primary target was to study the translocation of Pyr across the native and oxidized forms of hVDAC1, the human VDAC1. Specifically, we employed MD simulations to analyze the hVDAC1 structure by modifying certain cysteine residues to cysteic acids and methionine residues to methionine sulfoxides, which allowed us to investigate the effect of oxidation. Our results showed that the free energy barrier for Pyr translocation through the native and oxidized channel was approximately 4.3 +/- 0.7 kJ mol-1 and 10.8 +/- 1.8 kJ mol-1, respectively. An increase in barrier results in a decrease in rate of Pyr permeation through the oxidized channel. Thus, our results indicate that low levels of CAP oxidation reduce Pyr translocation, resulting in decreased cancer cell proliferation. Therefore, low levels of oxidation are likely sufficient to treat cancer cells given the inhibition of Pyr uptake. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001127850500001 | Publication Date | 2023-11-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-9861; 1096-0384 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.9 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 3.9; 2024 IF: 3.165 | |||
Call Number | UA @ admin @ c:irua:202185 | Serial | 9046 | ||
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Author | Ulu Okudur, F.; Batuk, M.; Hadermann, J.; Safari, M.; De Sloovere, D.; Kumar Mylavarapu, S.; Joos, B.; D'Haen, J.; Van Bael, M.K.; Hardy, A. | ||||
Title | Solution-gel-based surface modification of LiNi0.5Mn1.5O4-δ with amorphous Li-Ti-O coating | Type | A1 Journal article | ||
Year | 2023 | Publication | RSC advances | Abbreviated Journal | |
Volume | 13 | Issue | 47 | Pages | 33146-33158 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | LNMO (LiNi0.5Mn1.5O4-delta) is a high-energy density positive electrode material for lithium ion batteries. Unfortunately, it suffers from capacity loss and impedance rise during cycling due to electrolyte oxidation and electrode/electrolyte interface instabilities at high operating voltages. Here, a solution-gel synthesis route was used to coat 0.5-2.5 mu m LNMO particles with amorphous Li-Ti-O (LTO) for improved Li conduction, surface structural stability and cyclability. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) analysis coupled with energy dispersive X-ray (EDX) showed Ti-rich amorphous coatings/islands or Ti-rich spinel layers on many of the LTO-modified LNMO facets, with a thickness varying from about 1 to 10 nm. The surface modification in the form of amorphous islands was mostly possible on high-energy crystal facets. Physicochemical observations were used to propose a molecular mechanism for the surface modification, combining insights from metalorganic chemistry with the crystallographic properties of LNMO. The improvements in functional properties were investigated in half cells. The cell impedance increased faster for the bare LNMO compared to amorphous LTO modified LNMO, resulting in R-ct values as high as 1247 Omega (after 1000 cycles) for bare LNMO, against 216 Omega for the modified material. At 10C, the modified material boosted a 15% increase in average discharge capacity. The improvements in electrochemical performance were attributed to the increase in electrochemically active surface area, as well as to improved HF-scavenging, resulting in the formation of protective byproducts, generating a more stable interface during prolonged cycling. | ||||
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Language | Wos | 001102666700001 | Publication Date | 2023-11-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2046-2069 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.9 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.9; 2023 IF: 3.108 | |||
Call Number | UA @ admin @ c:irua:202091 | Serial | 9096 | ||
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Author | Zamani, M.; Yapicioglu, H.; Kara, A.; Sevik, C. | ||||
Title | Statistical analysis of porcelain tiles' technical properties : full factorial design investigation on oxide ratios and temperature | Type | A1 Journal article | ||
Year | 2023 | Publication | Physica scripta | Abbreviated Journal | |
Volume | 98 | Issue | 12 | Pages | 125953-18 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | This study focuses on optimizing the composition and firing temperature of porcelain tiles using statistical analysis techniques. A full factorial design, including model adequacy checking, analysis of variance, Pareto charts, interaction plots, regression model, and response optimizer is employed. The key factors were the Seger ratios of SiO2/Al2O3, Na2O/K2O, MgO/CaO, and firing temperature. The response variables investigated were bulk density, water absorption, linear shrinkage, coefficient of thermal expansion (at 500 degrees C), and strength. The statistical analysis revealed highly significant results, which were further validated, confirming their reliability for practical use in the production of porcelain tiles. The study demonstrated the effectiveness of utilizing Seger formulas and properties of typical raw materials to accurately predict the final properties of ceramic tiles. By employing SiO2/Al2O3 = 5.2, Na2O/K2O = 1.50, MgO/CaO = 3.0, and firing temperature of 1180 degrees C, optimized properties, such as maximum strength, maximum bulk density, and minimum water absorption, was achieved with a composite desirability of 0.9821. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001105879800001 | Publication Date | 2023-11-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0031-8949; 1402-4896 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 2.9 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 2.9; 2023 IF: 1.28 | |||
Call Number | UA @ admin @ c:irua:202033 | Serial | 9097 | ||
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Author | Rakesh Roshan, S.C.; Yedukondalu, N.; Pandey, T.; Kunduru, L.; Muthaiah, R.; Rajaboina, R.K.; Ehm, L.; Parise, J.B. | ||||
Title | Effect of atomic mass contrast on lattice thermal conductivity : a case study for alkali halides and alkaline-earth chalcogenides | Type | A1 Journal article | ||
Year | 2023 | Publication | ACS applied electronic materials | Abbreviated Journal | |
Volume | 5 | Issue | 11 | Pages | 5852-5863 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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. | ||||
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Language | Wos | 001096792500001 | Publication Date | 2023-10-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2637-6113 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:201198 | Serial | 9026 | ||
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Author | Zhang, C.; Ren, K.; Wang, S.; Luo, Y.; Tang, W.; Sun, M. | ||||
Title | Recent progress on two-dimensional van der Waals heterostructures for photocatalytic water splitting : a selective review | Type | A1 Journal article | ||
Year | 2023 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | |
Volume | 56 | Issue | 48 | Pages | 483001-483024 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Hydrogen production through photocatalytic water splitting is being developed swiftly to address the ongoing energy crisis. Over the past decade, with the rise of graphene and other two-dimensional (2D) materials, an increasing number of computational and experimental studies have focused on relevant van der Waals (vdW) semiconductor heterostructures for photocatalytic water splitting. In this review, the fundamental mechanism and distinctive performance of type-II and Z-scheme vdW heterostructure photocatalysts are presented. Accordingly, we have conducted a systematic review of recent studies focusing on candidates for photocatalysts, specifically vdW heterostructures involving 2D transition metal disulfides (TMDs), 2D Janus TMDs, and phosphorenes. The photocatalytic performance of these heterostructures and their suitability in theoretical scenarios are discussed based on their electronic and optoelectronic properties, particularly in terms of band structures, photoexcited carrier dynamics, and light absorption. In addition, various approaches for tuning the performance of these potential photocatalysts are illustrated. This strategic framework for constructing and modulating 2D heterostructure photocatalysts is expected to provide inspiration for addressing possible challenges in future studies. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001076327300001 | Publication Date | 2023-08-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.4 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.4; 2023 IF: 2.588 | |||
Call Number | UA @ admin @ c:irua:200353 | Serial | 9081 | ||
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Author | Mazzola, F.; Hassani, H.; Amoroso, D.; Chaluvadi, S.K.; Fujii, J.; Polewczyk, V.; Rajak, P.; Koegler, M.; Ciancio, R.; Partoens, B.; Rossi, G.; Vobornik, I.; Ghosez, P.; Orgiani, P. | ||||
Title | Unveiling the electronic structure of pseudotetragonal WO₃ thin films | Type | A1 Journal article | ||
Year | 2023 | Publication | The journal of physical chemistry letters | Abbreviated Journal | |
Volume | 14 | Issue | 32 | Pages | 7208-7214 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | WO3 isa 5d compound that undergoes severalstructuraltransitions in its bulk form. Its versatility is well-documented,with a wide range of applications, such as flexopiezoelectricity,electrochromism, gating-induced phase transitions, and its abilityto improve the performance of Li-based batteries. The synthesis ofWO(3) thin films holds promise in stabilizing electronicphases for practical applications. However, despite its potential,the electronic structure of this material remains experimentally unexplored.Furthermore, its thermal instability limits its use in certain technologicaldevices. Here, we employ tensile strain to stabilize WO3 thin films, which we call the pseudotetragonal phase, and investigateits electronic structure using a combination of photoelectron spectroscopyand density functional theory calculations. This study reveals theFermiology of the system, notably identifying significant energy splittingsbetween different orbital manifolds arising from atomic distortions.These splittings, along with the system's thermal stability,offer a potential avenue for controlling inter- and intraband scatteringfor electronic applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001044522400001 | Publication Date | 2023-08-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 5.7 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.7; 2023 IF: 9.353 | |||
Call Number | UA @ admin @ c:irua:198391 | Serial | 8951 | ||
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Author | Fang, C.; Verbrigghe, N.; Sigurdsson, B.D.D.; Ostonen, I.; Leblans, N.I.W.; Maranon-Jimenez, S.; Fuchslueger, L.; Sigurosson, P.; Meeran, K.; Portillo-Estrada, M.; Verbruggen, E.; Richter, A.; Sardans, J.; Penuelas, J.; Bahn, M.; Vicca, S.; Janssens, I.A. | ||||
Title | Decadal soil warming decreased vascular plant above and belowground production in a subarctic grassland by inducing nitrogen limitation | Type | A1 Journal article | ||
Year | 2023 | Publication | New phytologist | Abbreviated Journal | |
Volume | 240 | Issue | 2 | Pages | 565-576 |
Keywords | A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change | ||||
Abstract | Below and aboveground vegetation dynamics are crucial in understanding how climate warming may affect terrestrial ecosystem carbon cycling. In contrast to aboveground biomass, the response of belowground biomass to long-term warming has been poorly studied. Here, we characterized the impacts of decadal geothermal warming at two levels (on average +3.3 degrees C and +7.9 degrees C) on below and aboveground plant biomass stocks and production in a subarctic grassland. Soil warming did not change standing root biomass and even decreased fine root production and reduced aboveground biomass and production. Decadal soil warming also did not significantly alter the root-shoot ratio. The linear stepwise regression model suggested that following 10 yr of soil warming, temperature was no longer the direct driver of these responses, but losses of soil N were. Soil N losses, due to warming-induced decreases in organic matter and water retention capacity, were identified as key driver of the decreased above and belowground production. The reduction in fine root production was accompanied by thinner roots with increased specific root area. These results indicate that after a decade of soil warming, plant productivity in the studied subarctic grassland was affected by soil warming mainly by the reduction in soil N. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001043561400001 | Publication Date | 2023-08-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0028-646x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.4 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 9.4; 2023 IF: 7.33 | |||
Call Number | UA @ admin @ c:irua:198443 | Serial | 9199 | ||
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Author | Zhang, Y.; van Schayck, J.P.; Pedrazo-Tardajos, A.; Claes, N.; Noteborn, W.E.M.; Lu, P.-H.; Duimel, H.; Dunin-Borkowski, R.E.; Bals, S.; Peters, P.J.; Ravelli, R.B.G. | ||||
Title | Charging of vitreous samples in cryogenic electron microscopy mitigated by graphene | Type | A1 Journal article | ||
Year | 2023 | Publication | ACS nano | Abbreviated Journal | |
Volume | 17 | Issue | 16 | Pages | 15836-15846 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Cryogenic electronmicroscopy can provide high-resolution reconstructionsof macromolecules embedded in a thin layer of ice from which atomicmodels can be built de novo. However, the interactionbetween the ionizing electron beam and the sample results in beam-inducedmotion and image distortion, which limit the attainable resolutions.Sample charging is one contributing factor of beam-induced motionsand image distortions, which is normally alleviated by including partof the supporting conducting film within the beam-exposed region.However, routine data collection schemes avoid strategies wherebythe beam is not in contact with the supporting film, whose rationaleis not fully understood. Here we characterize electrostatic chargingof vitreous samples, both in imaging and in diffraction mode. We mitigatesample charging by depositing a single layer of conductive grapheneon top of regular EM grids. We obtained high-resolution single-particleanalysis (SPA) reconstructions at 2 & ANGS; when the electron beamonly irradiates the middle of the hole on graphene-coated grids, usingdata collection schemes that previously failed to produce sub 3 & ANGS;reconstructions without the graphene layer. We also observe that theSPA data obtained with the graphene-coated grids exhibit a higher b factor and reduced particle movement compared to dataobtained without the graphene layer. This mitigation of charging couldhave broad implications for various EM techniques, including SPA andcryotomography, and for the study of radiation damage and the developmentof future sample carriers. Furthermore, it may facilitate the explorationof more dose-efficient, scanning transmission EM based SPA techniques. | ||||
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Language | Wos | 001041649900001 | Publication Date | 2023-08-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN | 1936-0851 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 17.1 | Times cited | Open Access | OpenAccess | |
Notes | We thank H. Nguyen for editing the manuscript. We warmly thank the M4i Microscopy CORE Lab team of FHML Maastricht University (MU) for their support and collaboration and Eve Timlin and Ye Gao (MU) for providing protein samples. Members of the Amsterdam Scientific Instruments team are acknowledged for their Timepix detector support. This work benefited from access to The Netherlands Centre for Electron Nanoscopy (NeCEN) with assistance from Ludovic Renault and Meindert Lamers. The authors acknowledge financial support of the Netherlands Electron Microscopy Infrastructure (NEMI), project number 184.034.014 of the National Roadmap for Large-Scale Research Infrastructure of the Dutch Research Council (NWO), the PPP Allowance made available by Health-Holland, Top Sector Life Sciences & Health, to stimulate public-private partnerships, project 4DEM, number LSHM21029, and the LINK program from the Province of Limburg, The Netherlands, as well as financial support from the European Commission under the Horizon 2020 Programme by grant no. 815128 (REALNANO). | Approved | Most recent IF: 17.1; 2023 IF: 13.942 | ||
Call Number | UA @ admin @ c:irua:198376 | Serial | 8840 | ||
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Author | Bliokh, K.Y.; Karimi, E.; Padgett, M.J.; Alonso, M.A.; Dennis, M.R.; Dudley, A.; Forbes, A.; Zahedpour, S.; Hancock, S.W.; Milchberg, H.M.; Rotter, S.; Nori, F.; Ozdemir, S.K.; Bender, N.; Cao, H.; Corkum, P.B.; Hernandez-Garcia, C.; Ren, H.; Kivshar, Y.; Silveirinha, M.G.; Engheta, N.; Rauschenbeutel, A.; Schneeweiss, P.; Volz, J.; Leykam, D.; Smirnova, D.A.; Rong, K.; Wang, B.; Hasman, E.; Picardi, M.F.; Zayats, A.V.; Rodriguez-Fortuno, F.J.; Yang, C.; Ren, J.; Khanikaev, A.B.; Alu, A.; Brasselet, E.; Shats, M.; Verbeeck, J.; Schattschneider, P.; Sarenac, D.; Cory, D.G.; Pushin, D.A.; Birk, M.; Gorlach, A.; Kaminer, I.; Cardano, F.; Marrucci, L.; Krenn, M.; Marquardt, F. | ||||
Title | Roadmap on structured waves | Type | A1 Journal article | ||
Year | 2023 | Publication | Journal of optics | Abbreviated Journal | |
Volume | 25 | Issue | 10 | Pages | 103001-103079 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Structured waves are ubiquitous for all areas of wave physics, both classical and quantum, where the wavefields are inhomogeneous and cannot be approximated by a single plane wave. Even the interference of two plane waves, or of a single inhomogeneous (evanescent) wave, provides a number of nontrivial phenomena and additional functionalities as compared to a single plane wave. Complex wavefields with inhomogeneities in the amplitude, phase, and polarization, including topological----- structures and singularities, underpin modern nanooptics and photonics, yet they are equally important, e.g. for quantum matter waves, acoustics, water waves, etc. Structured waves are crucial in optical and electron microscopy, wave propagation and scattering, imaging, communications, quantum optics, topological and non-Hermitian wave systems, quantum condensed-matter systems, optomechanics, plasmonics and metamaterials, optical and acoustic manipulation, and so forth. This Roadmap is written collectively by prominent researchers and aims to survey the role of structured waves in various areas of wave physics. Providing background, current research, and anticipating future developments, it will be of interest to a wide cross-disciplinary audience. | ||||
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Language | Wos | 001061350200001 | Publication Date | 2023-07-26 | |
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ISSN | 2040-8978 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.1 | Times cited | 7 | Open Access | Not_Open_Access: Available from 30.03.2024 |
Notes | This work is funded by the Royal Society and EPSRC under the Grant Number EP/M01326X/1.M A A acknowledges funding from the Excellence Initiative of Aix Marseille University-A*MIDEX, a French Investissements d'Avenir' programme, and from the Agence Nationale de Recherche (ANR) through project ANR-21-CE24-0014-01.M R D acknowledges support from the EPSRC Centre for Doctoral Training in Topological Design(EP/S02297X/1).S R acknowledges support by the Austrian Science Fund (FWF, Grant P32300 WAVELAND) and by the European Commission (Grant MSCA-RISE 691209 NHQWAVE). FN is supported in part by NTT Research, and S K OE by the Air Force Office of Scientific Research (AFOSR) Multidisciplinary University Research Initiative (MURI) Award No. FA9550-21-1-0202.The authors thank their co-workers Yaron Bromberg, Hasan Yilmaz, and collaborators Joerg Bewersdorf and Mengyuan Sun for their contributions to the works presented here. They also acknowledge financial support from the Office of Naval Research (N00014-20-1-2197) and the National Science Foundation (DMR-1905465).H R acknowledges a support from the Australian Research Council DECRA Fellowship DE220101085. Y K acknowledges a support from the Australian Research Council (Grant DP210101292).M G S acknowledges partial support from Simons Foundation/Collaboration on Extreme Wave Phenomena Based on Symmetries, from the Institution of Engineering and Technology (IET) under the A F Harvey Research Prize 2018, and from Instituto de Telecomunicacoes under project UIDB/50008/2020. N E acknowledges partial support from Simons Foundation/Collaboration on Extreme Wave Phenomena Based on Symmetries, and from the US Air Force Office of Scientific Research (AFOSR) Multidisciplinary University Research Initiative (MURI) grant number FA9550-21-1-0312.We acknowledge funding by the Alexander von Humboldt Foundation in the framework of the Alexander von Humboldt Professorship endowed by the Federal Ministry of Education and Research. Moreover, financial support from the European Union's Horizon 2020 research and innovation program under Grant Agreement No. 899275 (DAALI) is gratefully acknowledged.D L acknowledges a support from the National Research Foundation, Singapore and A*STAR under its CQT Bridging Grant. D A S acknowledges support from the Australian Research Council (FT230100058).The authors gratefully acknowledge financial support from the Israel Science Foundation (ISF), the U.S. Air Force Office of Scientific Research (FA9550-18-1-0208) through their program on Photonic Metamaterials, the Israel Ministry of Science, Technology and Space. The fabrication was performed at the Micro-Nano Fabrication & Printing Unit(MNF & PU), Technion.This work was supported by the European Research Council projects iCOMM (789340) and Starting Grant ERC-2016-STG-714151-PSINFONI.Our work in this area has been funded by the National Science Foundation, the Office of Naval Research, and the Simons Foundation.This work was supported by the Australian Research Council Discovery Project DP190100406.J V acknowledges funding from the eBEAM Project supported by the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 101017720 (FET-Proactive EBEAM), FWO Project G042820N Exploring adaptive optics in transmission electron microscopy' and European Union's Horizon 2020 Research Infrastructure-Integrating Activities for Advanced Communities Grant Agreement No. 823717-ESTEEM3. P S acknowledges the support of the Austrian Science Fund under Project Nr. P29687-N36.; The authors would like to thank their many collaborators including Wangchun Chen, Charles W Clark, Lisa DeBeer-Schmitt, Huseyin Ekinci, Melissa Henderson, Michael Huber, Connor Kapahi, Ivar Taminiau, and Kirill Zhernenkov. The authors would also like to acknowledge their funding sources: the Canadian Excellence Research Chairs (CERC) program, the Natural Sciences and Engineering Research Council of Canada (NSERC), the Canada First Research Excellence Fund (CFREF).E K acknowledges the support of Canada Research Chairs, Ontario's Early Research Award, and NRC-uOttawa Joint Centre for Extreme Quantum Photonics (JCEP) via the High Throughput and Secure Networks Challenge Program at the National Research Council of Canada. | Approved | Most recent IF: 2.1; 2023 IF: 1.741 | ||
Call Number | UA @ admin @ c:irua:199327 | Serial | 8925 | ||
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Author | Li, L.L.; Gillen, R.; Palummo, M.; Milošević, M.V.; Peeters, F.M. | ||||
Title | Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂ heterobilayers | Type | A1 Journal article | ||
Year | 2023 | Publication | Applied physics letters | Abbreviated Journal | |
Volume | 123 | Issue | 3 | Pages | 033102-33106 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001033604700003 | Publication Date | 2023-07-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4 | Times cited | 2 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 4; 2023 IF: 3.411 | |||
Call Number | UA @ admin @ c:irua:198382 | Serial | 8823 | ||
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Author | Paulus, A.; Hendrickx, M.; Mayda, S.; Batuk, M.; Reekmans, G.; von Holst, M.; Elen, K.; Abakumov, A.M.; Adriaensens, P.; Lamoen, D.; Partoens, B.; Hadermann, J.; Van Bael, M.K.; Hardy, A. | ||||
Title | Understanding the Activation of Anionic Redox Chemistry in Ti4+-Substituted Li2MnO3as a Cathode Material for Li-Ion Batteries | Type | A1 Journal article | ||
Year | 2023 | Publication | ACS applied energy materials | Abbreviated Journal | ACS Appl. Energy Mater. |
Volume | 6 | Issue | 13 | Pages | 6956-6971 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Layered Li-rich oxides, demonstrating both cationic and anionic redox chemistry being used as positive electrodes for Li-ion batteries,have raised interest due to their high specific discharge capacities exceeding 250 mAh/g. However, irreversible structural transformations triggered by anionic redox chemistry result in pronounced voltagefade (i.e., lowering the specific energy by a gradual decay of discharge potential) upon extended galvanostatic cycling. Activating or suppressing oxygen anionic redox through structural stabilization induced by redox-inactivecation substitution is a well-known strategy. However, less emphasishas been put on the correlation between substitution degree and theactivation/suppression of the anionic redox. In this work, Ti4+-substituted Li2MnO3 was synthesizedvia a facile solution-gel method. Ti4+ is selected as adopant as it contains no partially filled d-orbitals. Our study revealedthat the layered “honeycomb-ordered” C2/m structure is preserved when increasing the Ticontent to x = 0.2 in the Li2Mn1-x Ti (x) O-3 solidsolution, as shown by electron diffraction and aberration-correctedscanning transmission electron microscopy. Galvanostatic cycling hintsat a delayed oxygen release, due to an improved reversibility of theanionic redox, during the first 10 charge-discharge cyclesfor the x = 0.2 composition compared to the parentmaterial (x = 0), followed by pronounced oxygen redoxactivity afterward. The latter originates from a low activation energybarrier toward O-O dimer formation and Mn migration in Li2Mn0.8Ti0.2O3, as deducedfrom first-principles molecular dynamics (MD) simulations for the“charged” state. Upon lowering the Ti substitution to x = 0.05, the structural stability was drastically improvedbased on our MD analysis, stressing the importance of carefully optimizingthe substitution degree to achieve the best electrochemical performance. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001018266700001 | Publication Date | 2023-07-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2574-0962 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.4 | Times cited | Open Access | Not_Open_Access: Available from 24.12.2023 | |
Notes | Universiteit Hasselt, AUHL/15/2 – GOH3816N ; Russian Science Foundation, 20-43-01012 ; Fonds Wetenschappelijk Onderzoek, AUHL/15/2 – GOH3816N G040116N ; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 6.4; 2023 IF: NA | ||
Call Number | EMAT @ emat @c:irua:198160 | Serial | 8809 | ||
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Author | Zuniga-Puelles, E.; Levytskyi, V.; Özden, A.; Guerel, T.; Bulut, N.; Himcinschi, C.; Sevik, C.; Kortus, J.; Gumeniuk, R. | ||||
Title | Thermoelectric properties and scattering mechanisms in natural PbS | Type | A1 Journal article | ||
Year | 2023 | Publication | Physical review B | Abbreviated Journal | |
Volume | 107 | Issue | 19 | Pages | 195203-195215 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | X-ray diffraction and energy dispersive x-ray spectroscopic analyses showed a natural galena (PbS) crystal from Freiberg in Saxony (Germany) to be a single phase specimen [rock salt (NaCl) structure type, space group Fm3m, a = 5.932(1) angstrom] with stoichiometric composition and an enhanced dislocation density (8 approximate to 1011 cm-2). The latter parameter leads to an increase of the electrical resistivity in the high-temperature regime, as well as to the appearance of phonon resonance with a characteristic frequency coPR = 3.8(1) THz. Being in the same range (i.e., 3-5.5 THz) with the sulfur optical modes of highest group velocities, it results in a drastic reduction (by similar to 75%) of thermal conductivity (K) at lower temperatures (i.e., < 100 K), as well as in the appearance of a characteristic minimum in K at T approximate to 30 K. Furthermore, the studied galena is characterized by phonon-drag behavior and by temperature dependent switch of the charge carrier scattering mechanism regime (i.e., scattering on dislocations for T < 100 K, on acoustic phonons for 100 K < T < 170 K and on both acoustic and optical phonons for 170 K < T < 300 K). The combined theoretical calculation and optical spectroscopic study confirm this mineral to be a direct gap degenerate semiconductor. The possible origins of the second-order Raman spectrum are discussed. | ||||
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Language | Wos | 001009980400008 | Publication Date | 2023-05-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | |||
Call Number | UA @ admin @ c:irua:197808 | Serial | 8943 | ||
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Author | Vallicrosa, H.; Lugli, L.F.; Fuchslueger, L.; Sardans, J.; Ramirez-Rojas, I.; Verbruggen, E.; Grau, O.; Brechet, L.; Peguero, G.; Van Langenhove, L.; Verryckt, L.T.; Terrer, C.; Llusia, J.; Ogaya, R.; Marquez, L.; Roc-Fernandez, P.; Janssens, I.; Penuelas, J. | ||||
Title | Phosphorus scarcity contributes to nitrogen limitation in lowland tropical rainforests | Type | A1 Journal article | ||
Year | 2023 | Publication | Ecology | Abbreviated Journal | |
Volume | 104 | Issue | 6 | Pages | e4049-12 |
Keywords | A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change | ||||
Abstract | There is increasing evidence to suggest that soil nutrient availability can limit the carbon sink capacity of forests, a particularly relevant issue considering today's changing climate. This question is especially important in the tropics, where most part of the Earth's plant biomass is stored. To assess whether tropical forest growth is limited by soil nutrients and to explore N and P limitations, we analyzed stem growth and foliar elemental composition of the five stem widest trees per plot at two sites in French Guiana after 3 years of nitrogen (N), phosphorus (P), and N + P addition. We also compared the results between potential N-fixer and non-N-fixer species. We found a positive effect of N fertilization on stem growth and foliar N, as well as a positive effect of P fertilization on stem growth, foliar N, and foliar P. Potential N-fixing species had greater stem growth, greater foliar N, and greater foliar P concentrations than non-N-fixers. In terms of growth, there was a negative interaction between N-fixer status, N + P, and P fertilization, but no interaction with N fertilization. Because N-fixing plants do not show to be completely N saturated, we do not anticipate N providing from N-fixing plants would supply non-N-fixers. Although the soil-age hypothesis only anticipates P limitation in highly weathered systems, our results for stem growth and foliar elemental composition indicate the existence of considerable N and P co-limitation, which is alleviated in N-fixing plants. The evidence suggests that certain mechanisms invest in N to obtain the scarce P through soil phosphatases, which potentially contributes to the N limitation detected by this study. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000977760600001 | Publication Date | 2023-04-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0012-9658; 1939-9170 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.8 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 4.8; 2023 IF: 4.809 | |||
Call Number | UA @ admin @ c:irua:196804 | Serial | 9218 | ||
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Author | van der Sluijs, M.M.; Salzmann, B.B.V.; Arenas Esteban, D.; Li, C.; Jannis, D.; Brafine, L.C.; Laning, T.D.; Reinders, J.W.C.; Hijmans, N.S.A.; Moes, J.R.; Verbeeck, J.; Bals, S.; Vanmaekelbergh, D. | ||||
Title | Study of the Mechanism and Increasing Crystallinity in the Self-Templated Growth of Ultrathin PbS Nanosheets | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemistry of materials | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Colloidal 2D semiconductor nanocrystals, the analogue of solid-state quantum wells, have attracted strong interest in material science and physics. Molar quantities of suspended quantum objects with spectrally pure absorption and emission can be synthesized. For the visible region, CdSe nanoplatelets with atomically precise thickness and tailorable emission have been (almost) perfected. For the near-infrared region, PbS nanosheets (NSs) hold strong promise, but the photoluminescence quantum yield is low and many questions on the crystallinity, atomic structure, intriguing rectangular shape, and formation mechanism remain to be answered. Here, we report on a detailed investigation of the PbS NSs prepared with a lead thiocyanate single source precursor. Atomically resolved HAADF-STEM imaging reveals the presence of defects and small cubic domains in the deformed orthorhombic PbS crystal lattice. Moreover, variations in thickness are observed in the NSs, but only in steps of 2 PbS monolayers. To study the reaction mechanism, a synthesis at a lower temperature allowed for the study of reaction intermediates. Specifically, we studied the evolution of pseudo-crystalline templates towards mature, crystalline PbS NSs. We propose a self-induced templating mechanism based on an oleylamine-lead-thiocyanate (OLAM-Pb-SCN) complex with two Pb-SCN units as a building block; the interactions between the long-chain ligands regulate the crystal structure and possibly the lateral dimensions. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000959572100001 | Publication Date | 2023-03-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.6 | Times cited | 2 | Open Access | OpenAccess |
Notes | H2020 Research Infrastructures, 731019 ; H2020 European Research Council, 692691 815128 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 715.016.002 ; | Approved | Most recent IF: 8.6; 2023 IF: 9.466 | ||
Call Number | EMAT @ emat @c:irua:195894 | Serial | 7255 | ||
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Author | Yang, T.; Kong, Y.; Li, K.; Lu, Q.; Wang, Y.; Du, Y.; Schryvers, D. | ||||
Title | Quasicrystalline clusters transformed from C14-MgZn₂ nanoprecipitates in Al alloys | Type | A1 Journal article | ||
Year | 2023 | Publication | Materials characterization | Abbreviated Journal | |
Volume | 199 | Issue | Pages | 112772-112777 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Ultrafine faulty C14-MgZn2 Laves phase precipitates containing quasicrystalline clusters and demonstrating the formation of binary quasicrystalline precipitates with Penrose-like random-tiling were observed in the over-aged FCC matrix of a commercial 7N01 Al-Zn-Mg alloy, using high angle annular dark field scanning transmission electron microscopy. The evolution from C14-Laves phase to quasicrystalline clusters is illustrated, and five-fold symmetry can be found in both real and reciprocal spaces. Our findings reveal the possibility of quasicrystalline formation from Laves phase in a highly plastic metal matrix like Al and demonstrate the structural relationship between Laves phase and quasicrystals. | ||||
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Language | Wos | 000954788800001 | Publication Date | 2023-03-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1044-5803 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.7 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 4.7; 2023 IF: 2.714 | |||
Call Number | UA @ admin @ c:irua:196106 | Serial | 8446 | ||
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Author | Yedukondalu, N.; Pandey, T.; Roshan, S.C.R. | ||||
Title | Effect of hydrostatic pressure on lone pair activity and phonon transport in Bi₂O₂S | Type | A1 Journal article | ||
Year | 2023 | Publication | ACS applied energy materials | Abbreviated Journal | |
Volume | 6 | Issue | 4 | Pages | 2401-2411 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Dibismuth dioxychalcogenides, Bi2O2Ch (Ch = S, Se, Te), are a promising class of materials for next-generation electronics and thermoelectrics due to their ultrahigh carrier mobility and excellent air stability. An interesting member of this family is Bi2O2S, which has a stereochemically active 6s2 lone pair of Bi3+ cations, heterogeneous bonding, and a high mass contrast between its constituent elements. In the present study, we have used first-principles calculations in combination with Boltzmann transport theory to systematically investigate the effect of hydrostatic pressure on lattice dynamics and phonon transport properties of Bi2O2S. We found that the ambient Pnmn phase has a low average lattice thermal conductivity (kappa l) of 1.71 W/(m K) at 300 K. We also predicted that Bi2O2S undergoes a structural phase transition from a low-symmetry (Pnmn) to a high-symmetry (I4/mmm) structure at around 4 GPa due to centering of Bi3+ cations with pressure. Upon compression, the lone pair activity of Bi3+ cations is suppressed, which increases kappa l by almost 3 times to 4.92 W/ (m K) at 5 GPa for the I4/mmm phase. The computed phonon lifetimes and Gru''neisen parameters show that anharmonicity decreases with increasing pressure due to further suppression of the lone pair activity and strengthening of intra-and intermolecular interactions, leading to an average room-temperature kappa l of 12.82 W/(m K) at 20 GPa. Overall, this study provides a comprehensive understanding of the effect of hydrostatic pressure on the stereochemical activity of the lone pair of Bi3+ cations and its implications on the phonon transport properties of Bi2O2S. | ||||
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Language | Wos | 000929103700001 | Publication Date | 2023-02-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2574-0962 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.4 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6.4; 2023 IF: NA | |||
Call Number | UA @ admin @ c:irua:195245 | Serial | 7300 | ||
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