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Author | Li, W.; Tong, W.; Yadav, A.; Bladt, E.; Bals, S.; Funston, A.M.; Etheridge, J. | ||||
Title | Shape control beyond the seeds in gold nanoparticles | Type | A1 Journal article | ||
Year | 2021 | Publication | Chemistry Of Materials | Abbreviated Journal | Chem Mater |
Volume | 33 | Issue | 23 | Pages | 9152-9164 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | In typical seed-mediated syntheses of metal nanocrystals, the shape of the nanocrystal is determined largely by the seed nucleation environment and subsequent growth environment (where “environment” refers to the chemical environment, including the surfactant and additives). In this approach, crystallinity is typically determined by the seeds, and surfaces are controlled by the environment(s). However, surface energies, and crystallinity, are both influenced by the choice of environment(s). This limits the permutations of crystallinity and surface facets that can be mixed and matched to generate new nanocrystal morphologies. Here, we control post-seed growth to deliberately incorporate twin planes during the growth stage to deliver new final morphologies, including twinned cubes and bipyramids from single-crystal seeds. The nature and number of twin planes, together with surfactant control of facet growth, define the final nanoparticle morphology. Moreover, by breaking symmetry, the twin planes introduce new facet orientations. This additional mechanism opens new routes for the synthesis of different morphologies and facet orientations. | ||||
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Wos | 000753956100012 | Publication Date | 0000-00-00 | |
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ISSN | 0897-4756; 1520-5002 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 3 | Open Access | Not_Open_Access |
Notes | This work was supported by the Australian Research Council (ARC) Grants DP160104679 and CE170100026 and used microscopes at the Monash Centre for Electron Microscopy funded by ARC Grants LE0454166, LE110100223, and LE140100104. W.L. thanks the support of the Australian Government Research Training Program (RTP) scholarship. W.T. thanks the Australian Department of Education and Monash University for the IPRS and APA scholarships. E.B. acknowledges financial support and a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). The authors thank Dr. Matthew Weyland and Dr. Tim Peterson for helpful discussions. A.Y. thanks the support from Post Graduation Publication Award (PPA) scholarship from Monash University. | Approved | Most recent IF: 9.466 | ||
Call Number | UA @ admin @ c:irua:187229 | Serial | 7065 | ||
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Author | Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A. | ||||
Title | Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
Volume | 125 | Issue | 46 | Pages | 25816-25824 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1). | ||||
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Wos | 000731170500008 | Publication Date | 0000-00-00 | |
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ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | Open Access | Not_Open_Access | |
Notes | A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the | Approved | Most recent IF: 4.536 | ||
Call Number | UA @ admin @ c:irua:184866 | Serial | 7066 | ||
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Author | Wang, Y.; Chen, Y.; Harding, J.; He, H.; Bogaerts, A.; Tu, X. | ||||
Title | Catalyst-free single-step plasma reforming of CH4 and CO2 to higher value oxygenates under ambient conditions | Type | A1 Journal article | ||
Year | 2022 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chem Eng J |
Volume | 450 | Issue | Pages | 137860 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Direct conversion of CH4 and CO2 to liquid fuels and chemicals under mild conditions is appealing for biogas conversion and utilization but challenging due to the inert nature of both gases. Herein, we report a promising plasma process for the catalyst-free single-step conversion of CH4 and CO2 into higher value oxygenates (i.e., methanol, acetic acid, ethanol, and acetone) at ambient pressure and room temperature using a water-cooled dielectric barrier discharge (DBD) reactor, with methanol being the main liquid product. The distribution of liquid products could be tailored by tuning the discharge power, reaction temperature and residence time. Lower discharge powers (10–15 W) and reaction temperatures (5–20 ◦ C) were favourable for the production of liquid products, achieving the highest methanol selectivity of 43% at 5 ◦ C and 15 W. A higher discharge power and reaction temperature, on the other hand, produced more gaseous products, particularly H2 (up to 26% selectivity) and CO (up to 33% selectivity). In addition, varying these process parameters (discharge power, reaction temperature and residence time) resulted in a simultaneous change in key discharge properties, such as mean electron energy (Ee), electron density (ne) and specific energy input (SEI), all of which are essential determiners of plasma chemical reactions. According to the results of artificial neural network (ANN) models, the relative importance of these process parameters and key discharge indicators on reaction performance follows the order: discharge power > reaction temperature > residence time, and SEI > ne > Ee, respectively. This work provides new insights into the contributions and tuning mechanism of multiple parameters for optimizing the reaction performance (e.g., liquid production) in the plasma gas conversion process. | ||||
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Wos | 000830813300004 | Publication Date | 0000-00-00 | |
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ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | This project received funding from the European Union’s Horizon 2020 research and innovation program under the Marie SklodowskaCurie grant agreement No. 813393. | Approved | Most recent IF: 15.1 | ||
Call Number | PLASMANT @ plasmant @c:irua:189502 | Serial | 7100 | ||
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Author | Batuk, M.; Vandemeulebroucke, D.; Ceretti, M.; Paulus, W.; Hadermann, J. | ||||
Title | Topotactic redox cycling in SrFeO2.5+δ explored by 3D electron diffraction in different gas atmospheres | Type | A1 Journal article | ||
Year | 2022 | Publication | Journal of materials chemistry A : materials for energy and sustainability | Abbreviated Journal | J Mater Chem A |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | For oxygen conducting materials applied in solid oxide fuel cells and chemical-looping processes, the understanding of the oxygen diffusion mechanism and the materials’ crystal structure at different stages of the redox reactions is a key parameter to control their performance. In this paper we report the first ever in situ 3D ED experiment in a gas environment and with it uncover the structure evolution of SrFeO2.5 as notably different from that reported from in situ X-ray and in situ neutron powder diffraction studies in gas environments. Using in situ 3D ED on submicron sized single crystals obtained from a high quality monodomain SrFeO2.5 single crystal , we observe the transformation under O2 flow of SrFeO2.5 with an intra- and interlayer ordering of the left and right twisted (FeO4) tetrahedral chains (space group Pcmb) into consecutively SrFeO2.75 with space group Cmmm (at 350°C, 33% O2) and SrFeO3-δ with space group Pm3 ̅m (at 400°C, 100% O2). Upon reduction in H2 flow, the crystals return to the brownmillerite structure with intralayer order, but without regaining the interlayer order of the pristine crystals. Therefore, redox cycling of SrFeO2.5 crystals in O2 and H2 introduces stacking faults into the structure, resulting in an I2/m(0βγ)0s symmetry with variable β. | ||||
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Wos | 000891928400001 | Publication Date | 0000-00-00 | |
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ISSN | 2050-7488 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 11.9 | Times cited | Open Access | OpenAccess | |
Notes | Financial support is acknowledged from the FWO-Hercules fund I003218N ‘Infrastructure for imaging nanoscale processes in gas/vapor or liquid environments’, from the University of Antwerp through grant BOF TOP 38689. This work was supported by the European Commission Horizon 2020 NanED grant number 956099. Financial support from the French National Research Agency (ANR) through the project “Structural induced Electronic Complexity controlled by low temperature Topotactic Reaction” (SECTOR No. ANR-14-CE36- 0006-01) is gratefully acknowledged. | Approved | Most recent IF: 11.9 | ||
Call Number | EMAT @ emat @c:irua:192325 | Serial | 7229 | ||
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Author | Wang, J.; Zhang, K.; Kavak, S.; Bals, S.; Meynen, V. | ||||
Title | Modifying the Stöber Process: Is the Organic Solvent Indispensable? | Type | A1 Journal Article | ||
Year | 2022 | Publication | Chemistry-A European Journal | Abbreviated Journal | Chem-Eur J |
Volume | Issue | Pages | |||
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | The Stöber method is one of the most important and fundamental processes for the synthesis of inorganic (nano)materials but has the drawback of using a large amount of organic solvent. Herein, ethanol was used as an example to explore if the organic solvent in a typical Stöber method can be omitted. It was found that ethanol increases the particle size of the obtained silica spheres and aids the formation of uniform silica particles rather than forming a gel. Nevertheless, the results indicated that an organic solvent in the initial synthesis mixture is not indispensable. An initially immiscible synthesis method was discovered, which can replace the organic solvent-based Stöber method to successfully synthesize silica particles with the same size ranges as the original Stöber process without addition of organic solvents. Moreover, this process can be of further value for the extension to synthesis processes of other materials based on the Stöber process. | ||||
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Wos | 000898283500001 | Publication Date | 2022-12-14 | |
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ISSN | 0947-6539 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.3 | Times cited | 3 | Open Access | OpenAccess |
Notes | The authors are grateful to Alexander Vansant and Dr. Steven Mullens of VITO for their contributions to the DLS measurements in this paper. J.W acknowledges the State Scholarship funded by the China Scholarship Council (201806060123). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484). S.K acknowledges the Flemish Fund for Scientific Research (FWO Flanders) through a PhD research grant (1181122N). | Approved | Most recent IF: 4.3 | ||
Call Number | EMAT @ emat @c:irua:191646 | Serial | 7233 | ||
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Author | Kelly, S.; Verheyen, C.; Cowley, A.; Bogaerts, A. | ||||
Title | Producing oxygen and fertilizer with the Martian atmosphere by using microwave plasma | Type | A1 Journal article | ||
Year | 2022 | Publication | Chem | Abbreviated Journal | Chem |
Volume | 8 | Issue | 10 | Pages | 2797-2816 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We explorethepotentialofmicrowave(MW)-plasma-based in situ utilizationoftheMartianatmospherewithafocusonthenovelpos- sibilityoffixingN2 forfertilizerproduction. Conversioninasimulant plasma (i.e., 96% CO2, 2% N2, and 2% Ar),performedunderen- ergyconditionssimilartothoseoftheMarsOxygen In Situ Resource UtilizationExperiment(MOXIE),currentlyonboardNASA’sPerse- verancerover,demonstratesthatO/O2 formedthroughCO2 dissociation facilitatesthefixationoftheN2 fractionviaoxidationtoNOx. PromisingproductionratesforO2, CO,andNOx of 47.0,76.1,and 1.25g/h,respectively,arerecordedwithcorrespondingenergy costs of0.021,0.013,and0.79kWh/g,respectively.Notably,O2 productionratesare 30 timeshigherthanthosedemonstrated by MOXIE,whiletheNOx production raterepresentsan 7% fixa- tionoftheN2 fraction presentintheMartian atmosphere.MW- plasma-basedconversionthereforeshowsgreatpotentialasan in situ resourceutilization(ISRU)technologyonMarsinthatitsimulta- neouslyfixesN2 and producesO2. |
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Wos | 000875346600005 | Publication Date | 2022-08-22 | |
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ISSN | 2451-9294 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 23.5 | Times cited | Open Access | OpenAccess | |
Notes | the Euro- pean 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), and the Excellence of Science FWO-FNRS project (FWO grant no. GoF9618n and EOS no. 30505023). C.V. was supported by a FWO aspirant PhD fellowship (grant no. 1184820N). The calculations were per- formed with the Turing HPC infrastructure at the CalcUA core facility of the Univer- siteit Antwerpen (Uantwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish government (department EWI), and Uantwerpen. | Approved | Most recent IF: 23.5 | ||
Call Number | PLASMANT @ plasmant @c:irua:192174 | Serial | 7243 | ||
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Author | Wang, K.; Ceulemans, S.; Zhang, H.; Tsonev, I.; Zhang, Y.; Long, Y.; Fang, M.; Li, X.; Yan, J.; Bogaerts, A. | ||||
Title | Inhibiting recombination to improve the performance of plasma-based CO2 conversion | Type | A1 Journal Article | ||
Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chemical Engineering Journal |
Volume | 481 | Issue | Pages | 148684 | |
Keywords | A1 Journal Article; Plasma-based CO2 splitting Recombination reactions In-situ gas sampling Fluid dynamics modeling Kinetics modeling Afterglow quenching; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Warm plasma offers a promising route for CO2 splitting into valuable CO, yet recombination reactions of CO with oxygen, forming again CO2, have recently emerged as critical limitation. This study combines experiments and fluid dynamics + chemical kinetics modelling to comprehensively analyse the recombination reactions upon CO2 splitting in an atmospheric plasmatron. We introduce an innovative in-situ gas sampling technique, enabling 2D spatial mapping of gas product compositions and temperatures, experimentally confirming for the first time the substantial limiting effect of CO recombination reactions in the afterglow region. Our results show that the CO mole fraction at a 5 L/min flow rate drops significantly from 11.9 % at a vertical distance of z = 20 mm in the afterglow region to 8.6 % at z = 40 mm. We constructed a comprehensive 2D model that allows for spatial reaction rates analysis incorporating crucial reactions, and we validated it to kinetically elucidate this phenomenon. CO2 +M⇌O+CO+M and CO2 +O⇌CO+O2 are the dominant reactions, with the forward reactions prevailing in the plasma region and the backward reactions becoming prominent in the afterglow region. These results allow us to propose an afterglow quenching strategy for performance enhancement, which is further demonstrated through a meticulously developed plasmatron reactor with two-stage cooling. Our approach substantially increases the CO2 conversion (e.g., from 6.6 % to 19.5 % at 3 L/min flow rate) and energy efficiency (from 13.5 % to 28.5 %, again at 3 L/min) and significantly shortens the startup time (from ~ 150 s to 25 s). Our study underscores the critical role of inhibiting recombination reactions in plasma-based CO2 conversion and offers new avenues for performance enhancement. | ||||
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Wos | 001168999200001 | Publication Date | 2024-01-10 | |
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ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 15.1 | Times cited | Open Access | Not_Open_Access | |
Notes | Key Research and Development Program of Zhejiang Province, 2023C03129 ; Vlaamse regering; European Research Council; National Natural Science Foundation of China, 51976191 52276214 ; Horizon 2020 Framework Programme; Fonds De La Recherche Scientifique – FNRS; Fonds Wetenschappelijk Onderzoek, 1101524N ; Vlaams Supercomputer Centrum; Horizon 2020, 101081162 810182 ; European Research Council; | Approved | Most recent IF: 15.1; 2024 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:204352 | Serial | 8993 | ||
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Author | Loenders, B.; Michiels, R.; Bogaerts, A. | ||||
Title | Is a catalyst always beneficial in plasma catalysis? Insights from the many physical and chemical interactions | Type | A1 Journal Article | ||
Year | 2023 | Publication | Journal of Energy Chemistry | Abbreviated Journal | Journal of Energy Chemistry |
Volume | 85 | Issue | Pages | 501-533 | |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Plasma-catalytic dry reforming of CH4 (DRM) is promising to convert the greenhouse gasses CH4 and CO2 into value-added chemicals, thus simultaneously providing an alternative to fossil resources as feedstock for the chemical industry. However, while many experiments have been dedicated to plasma-catalytic DRM, there is no consensus yet in literature on the optimal choice of catalyst for targeted products, because the underlying mechanisms are far from understood. Indeed, plasma catalysis is very complex, as it encompasses various chemical and physical interactions between plasma and catalyst, which depend on many parameters. This complexity hampers the comparison of experimental results from different studies, which, in our opinion, is an important bottleneck in the further development of this promising research field. Hence, in this perspective paper, we describe the important physical and chemical effects that should be accounted for when designing plasma-catalytic experiments in general, highlighting the need for standardized experimental setups, as well as careful documentation of packing properties and reaction conditions, to further advance this research field. On the other hand, many parameters also create many windows of opportunity for further optimizing plasma-catalytic systems. Finally, various experiments also reveal the lack of improvement in plasma catalysis compared to plasma-only, specifically for DRM, but the underlying mechanisms are unclear. Therefore, we present our newly developed coupled plasma-surface kinetics model for DRM, to provide more insight in the underlying reasons. Our model illustrates that transition metal catalysts can adversely affect plasmacatalytic DRM, if radicals dominate the plasma-catalyst interactions. Thus, we demonstrate that a good understanding of the plasma-catalyst interactions is crucial to avoiding conditions at which these interactions negatively affect the results, and we provide some recommendations for improvement. For instance, we believe that plasma-catalytic DRM may benefit more from higher reaction temperatures, at which vibrational excitation can enhance the surface reactions. | ||||
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Wos | Publication Date | 2023-06-30 | ||
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ISSN | 2095-4956 | ISBN | Additional Links | UA library record | |
Impact Factor | 13.1 | Times cited | Open Access | Not_Open_Access | |
Notes | This research was supported by the FWO-SBO project PlasMa- CatDESIGN (FWO grant ID S001619N), the FWO fellowship of R. Michiels (FWO grant ID 1114921N), and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. | Approved | Most recent IF: 13.1; 2023 IF: 2.594 | ||
Call Number | PLASMANT @ plasmant @c:irua:198159 | Serial | 8806 | ||
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Author | Sa, J.; Hu, N.; Heyvaert, W.; Van Gordon, K.; Li, H.; Wang, L.; Bals, S.; Liz-Marzán, L.M.; Ni, W. | ||||
Title | Spontaneous Chirality Evolved at the Au–Ag Interface in Plasmonic Nanorods | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemistry of materials | Abbreviated Journal | Chem. Mater. |
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Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Chiral ligands are considered a required ingredient during the synthesis of dissymmetric plasmonic metal nanocrystals. The mechanism behind the generation of chiral structures involves the formation of high Miller index chiral facets, induced by the adsorption of such chiral ligands. We found however that, chirality can also evolve spontaneously, without the involvement of any chiral ligands, during the co-deposition of Au and Ag on Au nanorods. When using a specific Au/Ag ratio, phase segregation of the two metals leads to an interface within the obtained AuAg shell, which can be exposed by removing the Ag component via oxidative etching. Although a close-to-racemic mixture of chiral Au nanorods with right and left handedness is found in solution, electron tomography analysis evidences left- and righthanded helicities, both at the Au-Ag interface and at the exposed surface of Au NRs after Ag etching. The helicity profile of the NRs indicates dominating inclination angles in a range from 30° to 60°. Single-particle optical characterization also reveals random handedness in the plasmonic response of individual nanorods. We hypothesize that, the origin of chirality is related with symmetry breaking during the co-deposition of Au and Ag, through an initial perturbation in a small region on the Au-Ag interface that eventually leads to chiral segregation throughout the nanocrystal. | ||||
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Wos | 001052093300001 | Publication Date | 2023-08-21 | |
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ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 8.6 | Times cited | Open Access | OpenAccess | |
Notes | The authors acknowledge the financial support from the National Natural Science Foundation of China (grant 22074102). LMLM acknowledges funding from 26 MCIN/AEI/10.13039/501100011033 and “ESF Investing in your future” (Grant PID2020- 117779RB-I00). This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3.; Ministerio de Ciencia e Innovaci?n, PID2020-117779RB-I00 ; H2020 Research Infrastructures, 823717 ; European Social Fund, PID2020-117779RB-I00 ; National Natural Science Foundation of China, 22074102 ; | Approved | Most recent IF: 8.6; 2023 IF: 9.466 | ||
Call Number | EMAT @ emat @c:irua:198151 | Serial | 8810 | ||
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Author | Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr. | ||||
Title | Atomic level mechanisms of graphene healing by methane-based plasma radicals | Type | A1 Journal article | ||
Year | 2023 | Publication | FlatChem | Abbreviated Journal | FlatChem |
Volume | 39 | Issue | Pages | 100506 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Wos | 000990342500001 | Publication Date | 2023-04-19 | |
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ISSN | 2452-2627 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 6.2 | Times cited | Open Access | OpenAccess | |
Notes | U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially provided by the HPC core facility CalcUA of the Universiteit Antwerpen and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. | Approved | Most recent IF: 6.2; 2023 IF: NA | ||
Call Number | PLASMANT @ plasmant @c:irua:197442 | Serial | 8813 | ||
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Author | Wanten, B.; Vertongen, R.; De Meyer, R.; Bogaerts, A. | ||||
Title | Plasma-based CO2 conversion: How to correctly analyze the performance? | Type | A1 journal article | ||
Year | 2023 | Publication | Journal of Energy Chemistry | Abbreviated Journal | Journal of Energy Chemistry |
Volume | 86 | Issue | Pages | 180-196 | |
Keywords | A1 journal article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
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Wos | 001070885000001 | Publication Date | 2023-07-22 | |
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ISSN | 2095-4956 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.1 | Times cited | Open Access | Not_Open_Access | |
Notes | We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 110221N), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant agreement No 810182 – SCOPE ERC Synergy project), and the Methusalem funding of the University of Antwerp. We acknowledge the icons from the graphical abstract made by dDara, geotatah, Spashicons and Freepik on www.flaticon.com. We also thank Stein Maerivoet, Joachim Slaets, Elizabeth Mercer, Colín Ó’Modráin, Joran Van Turnhout, Pepijn Heirman, dr. Yury Gorbanev, dr. Fanny Girard-Sahun and dr. Sean Kelly for the interesting discussions and feedback. | Approved | Most recent IF: 13.1; 2023 IF: 2.594 | ||
Call Number | PLASMANT @ plasmant @c:irua:198709 | Serial | 8816 | ||
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Author | Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V. | ||||
Title | Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites | Type | A1 Journal Article | ||
Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
Volume | 127 | Issue | 48 | Pages | 23400-23411 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability. | ||||
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Wos | 001116862000001 | Publication Date | 2023-12-07 | |
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ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
Notes | This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
Call Number | EMAT @ emat @c:irua:202124 | Serial | 8985 | ||
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Author | Li, S.; Sun, J.; Gorbanev, Y.; van’t Veer, K.; Loenders, B.; Yi, Y.; Kenis, T.; Chen, Q.; Bogaerts, A. | ||||
Title | 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 | Type | A1 Journal Article | ||
Year | 2023 | Publication | ACS Sustainable Chemistry & Engineering | Abbreviated Journal | ACS Sustainable Chem. Eng. |
Volume | 11 | Issue | 42 | Pages | 15373-15384 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
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. |
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Wos | 001082603900001 | Publication Date | 2023-10-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.4 | Times cited | Open Access | Not_Open_Access | |
Notes | Fonds Wetenschappelijk Onderzoek, S001619N ; China Scholarship Council, 202006060029 ; National Natural Science Foundation of China, 21975018 ; H2020 European Research Council, 810182 ; | Approved | Most recent IF: 8.4; 2023 IF: 5.951 | ||
Call Number | PLASMANT @ plasmant @c:irua:201013 | Serial | 8966 | ||
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Author | Meng, S.; Li, S.; Sun, S.; Bogaerts, A.; Liu, Y.; Yi, Y. | ||||
Title | NH3 decomposition for H2 production by thermal and plasma catalysis using bimetallic catalysts | Type | A1 Journal article | ||
Year | 2024 | Publication | Chemical engineering science | Abbreviated Journal | Chemical Engineering Science |
Volume | 283 | Issue | Pages | 119449 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma catalysis has emerged as a promising approach for driving thermodynamically unfavorable chemical reactions. Nevertheless, comprehending the mechanisms involved remains a challenge, leading to uncertainty about whether the optimal catalyst in plasma catalysis aligns with that in thermal catalysis. In this research, we explore this question by studying monometallic catalysts (Fe, Co, Ni and Mo) and bimetallic catalysts (Fe-Co, Mo- Co, Fe-Ni and Mo-Ni) in both thermal catalytic and plasma catalytic NH3 decomposition. Our findings reveal that the Fe-Co bimetallic catalyst exhibits the highest activity in thermal catalysis, the Fe-Ni bimetallic catalyst outperforms others in plasma catalysis, indicating a discrepancy between the optimal catalysts for the two catalytic modes in NH3 decomposition. Comprehensive catalyst characterization, kinetic analysis, temperature program surface reaction experiments and plasma diagnosis are employed to discuss the key factors influencing NH3 decomposition performance. |
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Wos | 001105312500001 | Publication Date | 2023-10-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2509 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.7 | Times cited | Open Access | Not_Open_Access | |
Notes | Universiteit Antwerpen, 32249 ; National Natural Science Foundation of China, 21503032 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; | Approved | Most recent IF: 4.7; 2024 IF: 2.895 | ||
Call Number | PLASMANT @ plasmant @c:irua:201009 | Serial | 8967 | ||
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Author | Bogaerts, A. | ||||
Title | Special Issue on “Dielectric Barrier Discharges and their Applications” in Commemoration of the 20th Anniversary of Dr. Ulrich Kogelschatz’s Work | Type | A1 Journal Article | ||
Year | 2023 | Publication | Plasma Chemistry and Plasma Processing | Abbreviated Journal | Plasma Chem Plasma Process |
Volume | 43 | Issue | 6 | Pages | 1281-1285 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | n/a | ||||
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Wos | 001110371000001 | Publication Date | 2023-11-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0272-4324 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.6 | Times cited | Open Access | Not_Open_Access | |
Notes | n/a | Approved | Most recent IF: 3.6; 2023 IF: 2.355 | ||
Call Number | PLASMANT @ plasmant @c:irua:201387 | Serial | 8969 | ||
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Author | Lin, A.; Gromov, M.; Nikiforov, A.; Smits, E.; Bogaerts, A. | ||||
Title | Characterization of Non-Thermal Dielectric Barrier Discharges for Plasma Medicine: From Plastic Well Plates to Skin Surfaces | Type | A1 Journal Article | ||
Year | 2023 | Publication | Plasma Chemistry and Plasma Processing | Abbreviated Journal | Plasma Chem Plasma Process |
Volume | 43 | Issue | 6 | Pages | 1587-1612 |
Keywords | A1 Journal Article; Non-thermal plasma · Plasma medicine · Dielectric barrier discharge · Plasma diagnostics · Plasma surface interaction · In situ plasma monitoring; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | technologies have been expanding, and one of the most exciting and rapidly growing applications is in biology and medicine. Most biomedical studies with DBD plasma systems are performed in vitro, which include cells grown on the surface of plastic well plates, or in vivo, which include animal research models (e.g. mice, pigs). Since many DBD systems use the biological target as the secondary electrode for direct plasma generation and treatment, they are sensitive to the surface properties of the target, and thus can be altered based on the in vitro or in vivo system used. This could consequently affect biological response from plasma treatment. Therefore, in this study, we investigated the DBD plasma behavior both in vitro (i.e. 96-well flat bottom plates, 96-well U-bottom plates, and 24-well flat bottom plates), and in vivo (i.e. mouse skin). Intensified charge coupled device (ICCD) imaging was performed and the plasma discharges were visually distinguishable between the different systems. The geometry of the wells did not affect DBD plasma generation for low application distances (≤ 2 mm), but differentially affected plasma uniformity on the bottom of the well at greater distances. Since DBD plasma treatment in vitro is rarely performed in dry wells for plasma medicine experiments, the effect of well wetness was also investigated. In all in vitro cases, the uniformity of the DBD plasma was affected when comparing wet versus dry wells, with the plasma in the wide-bottom wells appearing the most similar to plasma generated on mouse skin. Interestingly, based on quantification of ICCD images, the DBD plasma intensity per surface area demonstrated an exponential one-phase decay with increasing application distance, regardless of the in vitro or in vivo system. This trend is similar to that of the energy per pulse of plasma, which is used to determine the total plasma treatment energy for biological systems. Optical emission spectroscopy performed on the plasma revealed similar trends in radical species generation between the plastic well plates and mouse skin. Therefore, taken together, DBD plasma intensity per surface area may be a valuable parameter to be used as a simple method for in situ monitoring during biological treatment and active plasma treatment control, which can be applied for in vitro and in vivo systems. |
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Wos | 001072607700001 | Publication Date | 2023-09-27 | |
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ISSN | 0272-4324 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.6 | Times cited | Open Access | Not_Open_Access | |
Notes | This work was partially funded by the Research Foundation—Flanders (FWO) and supported by the following Grants: 12S9221N (A. L.), G044420N (A. L. and A. B.), and G033020N (A.B.). We would also like to thank several patrons, as part of this research was funded by donations from different donors, including Dedert Schilde vzw, Mr Willy Floren, and the Vereycken family. We would also like to acknowledge the support from the European Cooperation in Science & Technology (COST) Action on “Therapeutical applications of Cold Plasmas” (CA20114; PlasTHER). | Approved | Most recent IF: 3.6; 2023 IF: 2.355 | ||
Call Number | PLASMANT @ plasmant @c:irua:200285 | Serial | 8970 | ||
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Author | Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. | ||||
Title | Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling | Type | A1 Journal Article | ||
Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
Volume | 127 | Issue | 47 | Pages | 23023-23033 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. | ||||
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Wos | 001111637100001 | Publication Date | 2023-11-30 | |
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ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
Notes | Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
Call Number | EMAT @ emat @c:irua:201671 | Serial | 8974 | ||
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Author | Gerrits, N.; Jackson, B.; Bogaerts, A. | ||||
Title | Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces | Type | A1 Journal Article | ||
Year | 2024 | Publication | The Journal of Physical Chemistry Letters | Abbreviated Journal | J. Phys. Chem. Lett. |
Volume | 15 | Issue | 9 | Pages | 2566-2572 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations. | ||||
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Wos | 001177959900001 | Publication Date | 2024-03-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 5.7 | Times cited | Open Access | ||
Notes | Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions. | Approved | Most recent IF: 5.7; 2024 IF: 9.353 | ||
Call Number | PLASMANT @ plasmant @c:irua:204818 | Serial | 9114 | ||
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Author | De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A. | ||||
Title | Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis | Type | A1 Journal Article | ||
Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chemical Engineering Journal |
Volume | 488 | Issue | Pages | 150838 | |
Keywords | A1 Journal Article; Gas conversion Dry reforming of methane Ammonia Microdischarges Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Plasma catalysis is a rapidly growing field, often employing a packed-bed dielectric barrier discharge plasma reactor. Such dielectric barrier discharges are complex, especially when a packing material (e.g., a catalyst) is introduced in the discharge volume. Catalysts are known to affect the plasma discharge, though the underlying mechanisms influencing the plasma physics are not fully understood. Moreover, the effect of the catalysts on the plasma discharge and its subsequent effect on the overall performance is often overlooked. In this work, we deliberately design and synthesize catalysts to affect the plasma discharge in different ways. These Ni or Co alumina-based catalysts are used in plasma-catalytic dry reforming of methane and ammonia synthesis. Our work shows that introducing a metal to the dielectric packing can affect the plasma discharge, and that the distribution of the metal is crucial in this regard. Further, the altered discharge can greatly influence the overall performance. In an atmospheric pressure dielectric barrier discharge reactor, this apparently more uniform plasma yields a significantly better performance for ammonia synthesis compared to the more conventional filamentary discharge, while it underperforms in dry reforming of methane. This study stresses the importance of analyzing the plasma discharge in plasma catalysis experiments. We hope this work encourages a more critical view on the plasma discharge characteristics when studying various catalysts in a plasma reactor. | ||||
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Wos | Publication Date | 2024-03-30 | ||
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ISSN | 1385-8947 | ISBN | Additional Links | UA library record | |
Impact Factor | 15.1 | Times cited | Open Access | ||
Notes | This research was supported through long-term structural funding (Methusalem FFB15001C) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme with grant agreement No 810182 (SCOPE ERC Synergy project) and with grant agreement No 815128 (REALNANO). We acknowledge the practical contribution of Senne Van Doorslaer. | Approved | Most recent IF: 15.1; 2024 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:205154 | Serial | 9115 | ||
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Author | Gorbanev, Y.; Fedirchyk, I.; Bogaerts, A. | ||||
Title | Plasma catalysis in ammonia production and decomposition: Use it, or lose it? | Type | A1 Journal Article | ||
Year | 2024 | Publication | Current Opinion in Green and Sustainable Chemistry | Abbreviated Journal | Current Opinion in Green and Sustainable Chemistry |
Volume | 47 | Issue | Pages | 100916 | |
Keywords | A1 Journal Article; Plasma Nitrogen fixation Ammonia Plasma catalysis Production and decomposition; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | The combination of plasma with catalysis for the synthesis and decomposition of NH3 is an attractive route to the production of carbon-neutral fertiliser and energy carriers and its conversion into H2. Recent years have seen fast developments in the field of plasma-catalytic NH3 life cycle. This work summarises the most recent advances in plasma-catalytic and related NH3-focussed processes, identifies some of the most important discoveries, and addresses plausible strategies for future developments in plasma-based NH3 technology. | ||||
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Wos | Publication Date | 2024-03-29 | ||
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ISSN | 2452-2236 | ISBN | Additional Links | ||
Impact Factor | 9.3 | Times cited | Open Access | ||
Notes | The work was supported by the Fund for Scientific Research (FWO) Flanders Bioeconomy project (grant G0G2322N) funded by the European Union-NextGe- nerationEU, the HyPACT project funded by the Belgian Energy Transition Fund, and the MSCA4Ukraine project 1233629 funded by the European Union. | Approved | Most recent IF: 9.3; 2024 IF: NA | ||
Call Number | PLASMANT @ plasmant @ | Serial | 9117 | ||
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Author | Cai, Y.; Mei, D.; Chen, Y.; Bogaerts, A.; Tu, X. | ||||
Title | Machine learning-driven optimization of plasma-catalytic dry reforming of methane | Type | A1 Journal Article | ||
Year | 2024 | Publication | Journal of Energy Chemistry | Abbreviated Journal | Journal of Energy Chemistry |
Volume | 96 | Issue | Pages | 153-163 | |
Keywords | A1 Journal Article; Plasma catalysis Machine learning Process optimization Dry reforming of methane Syngas production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | This study investigates the dry reformation of methane (DRM) over Ni/Al2O3 catalysts in a dielectric barrier discharge (DBD) non-thermal plasma reactor. A novel hybrid machine learning (ML) model is developed to optimize the plasma-catalytic DRM reaction with limited experimental data. To address the non-linear and complex nature of the plasma-catalytic DRM process, the hybrid ML model integrates three well-established algorithms: regression trees, support vector regression, and artificial neural networks. A genetic algorithm (GA) is then used to optimize the hyperparameters of each algorithm within the hybrid ML model. The ML model achieved excellent agreement with the experimental data, demonstrating its efficacy in accurately predicting and optimizing the DRM process. The model was subsequently used to investigate the impact of various operating parameters on the plasma-catalytic DRM performance. We found that the optimal discharge power (20 W), CO2/CH4 molar ratio (1.5), and Ni loading (7.8 wt%) resulted in the maximum energy yield at a total flow rate of 51 mL/min. Furthermore, we investigated the relative significance of each operating parameter on the performance of the plasmacatalytic DRM process. The results show that the total flow rate had the greatest influence on the conversion, with a significance exceeding 35% for each output, while the Ni loading had the least impact on the overall reaction performance. This hybrid model demonstrates a remarkable ability to extract valuable insights from limited datasets, enabling the development and optimization of more efficient and selective plasma-catalytic chemical processes. | ||||
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Wos | Publication Date | 2024-04-25 | ||
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ISSN | 2095-4956 | ISBN | Additional Links | ||
Impact Factor | 13.1 | Times cited | Open Access | ||
Notes | This project received funding from the European Union’s Hori- zon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 813393. | Approved | Most recent IF: 13.1; 2024 IF: 2.594 | ||
Call Number | PLASMANT @ plasmant @ | Serial | 9124 | ||
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Author | Xu, W.; Van Alphen, S.; Galvita, V.V.; Meynen, V.; Bogaerts, A. | ||||
Title | Effect of Gas Composition on Temperature and CO2Conversion in a Gliding Arc Plasmatron reactor: Insights for Post‐Plasma Catalysis from Experiments and Computation | Type | A1 Journal Article | ||
Year | 2024 | Publication | ChemSusChem | Abbreviated Journal | ChemSusChem |
Volume | Issue | Pages | |||
Keywords | A1 Journal Article; CO2 conversion · Plasma · Gliding arc plasmatron · Temperature profiles · Computational modelling; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Plasma‐based CO<sub>2</sub>conversion has attracted increasing interest. However, to understand the impact of plasma operation on post‐plasma processes, we studied the effect of adding N<sub>2</sub>, N<sub>2</sub>/CH<sub>4</sub>and N<sub>2</sub>/CH<sub>4</sub>/H<sub>2</sub>O to a CO<sub>2</sub>gliding arc plasmatron (GAP) to obtain valuable insights into their impact on exhaust stream composition and temperature, which will serve as feed gas and heat for post‐plasma catalysis (PPC). Adding N<sub>2</sub>improves the CO<sub>2</sub>conversion from 4 % to 13 %, and CH<sub>4</sub>addition further promotes it to 44 %, and even to 61 % at lower gas flow rate (6 L/min), allowing a higher yield of CO and hydrogen for PPC. The addition of H<sub>2</sub>O, however, reduces the CO<sub>2</sub>conversion from 55 % to 22 %, but it also lowers the energy cost, from 5.8 to 3 kJ/L. Regarding the temperature at 4.9 cm post‐plasma, N<sub>2</sub>addition increases the temperature, while the CO<sub>2</sub>/CH<sub>4</sub>ratio has no significant effect on temperature. We also calculated the temperature distribution with computational fluid dynamics simulations. The obtained temperature profiles (both experimental and calculated) show a decreasing trend with distance to the exhaust and provide insights in where to position a PPC bed. | ||||
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Wos | 001200297300001 | Publication Date | 2024-04-11 | |
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ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.4 | Times cited | Open Access | ||
Notes | We acknowledge the VLAIO Catalisti Moonshot project D2M and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692) for financial support. We acknowledge Gilles Van Loon for his help to make the quartz and steel devices for the reactor. Vladimir V. Galvita also acknowledges a personal grant from the Research Fund of Ghent University (BOF; 01N16319). | Approved | Most recent IF: 8.4; 2024 IF: 7.226 | ||
Call Number | PLASMANT @ plasmant @c:irua:205101 | Serial | 9128 | ||
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Author | Van Gordon, K.; Ni, B.; Girod, R.; Mychinko, M.; Bevilacqua, F.; Bals, S.; Liz‐Marzán, L.M. | ||||
Title | Single Crystal and Pentatwinned Gold Nanorods Result in Chiral Nanocrystals with Reverse Handedness | Type | A1 Journal Article | ||
Year | 2024 | Publication | Angewandte Chemie International Edition | Abbreviated Journal | Angew Chem Int Ed |
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Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | Handedness is an essential attribute of chiral nanocrystals, having a major influence on their properties. During chemical growth, the handedness of nanocrystals is usually tuned by selecting the corresponding enantiomer of chiral molecules involved in asymmetric growth, often known as chiral inducers. We report that, even using the same chiral inducer enantiomer, the handedness of chiral gold nanocrystals can be reversed by using Au nanorod seeds with either single crystalline or pentatwinned structure. This effect holds for chiral growth induced both by amino acids and by chiral micelles. Although it was challenging to discern the morphological handedness for<italic>L</italic>‐cystine‐directed particles, even using electron tomography, both cases showed circular dichroism bands of opposite sign, with nearly mirrored chiroptical signatures for chiral micelle‐directed growth, along with quasi‐helical wrinkles of inverted handedness. These results expand the chiral growth toolbox with an effect that might be exploited to yield a host of interesting morphologies with tunable optical properties. | ||||
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Wos | Publication Date | 2024-05-24 | ||
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ISSN | 1433-7851 | ISBN | Additional Links | ||
Impact Factor | 16.6 | Times cited | Open Access | ||
Notes | Ana Sánchez-Iglesias is acknowledged for support in the synthesis of pentatwinned gold nanorods. The authors acknowledge financial support by the European Research Council (ERC CoG No. 815128 REALNANO to S.B.), from MCIN/AEI/10.13039/501100011033 (Grant PID2020- 117779RB-I00 to L.M.L.-M and FPI Fellowship PRE2021- 097588 to K.V.G.), and by KU Leuven (C14/22/085). This work has been funded by the European Union under Project 101131111—DELIGHT. Funding for open access charge: Universidade de Vigo/ CRUE-CISUG. | Approved | Most recent IF: 16.6; 2024 IF: 11.994 | ||
Call Number | EMAT @ emat @ | Serial | 9129 | ||
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Author | Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. | ||||
Title | Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2 | Type | A1 Journal Article | ||
Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chemical Engineering Journal |
Volume | 492 | Issue | Pages | 152006 | |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion. | ||||
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Wos | Publication Date | 2024-05-09 | ||
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ISSN | 1385-8947 | ISBN | Additional Links | ||
Impact Factor | 15.1 | Times cited | Open Access | ||
Notes | This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182–SCOPE ERC Synergy project, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. | Approved | Most recent IF: 15.1; 2024 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @ | Serial | 9132 | ||
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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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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 | Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A. | ||||
Title | Plasma Catalysis: Synergistic Effects at the Nanoscale | Type | A1 Journal article | ||
Year | 2015 | Publication | Chemical reviews | Abbreviated Journal | Chem Rev |
Volume | 115 | Issue | 115 | Pages | 13408-13446 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application. | ||||
Address | Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium | ||||
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English | Wos | 000367563000006 | Publication Date | 2015-11-30 |
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ISSN | 0009-2665 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 47.928 | Times cited | 204 | Open Access | |
Notes | ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. | Approved | Most recent IF: 47.928; 2015 IF: 46.568 | ||
Call Number | c:irua:130001 | Serial | 3993 | ||
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Author | Filez, M.; Redekop, E.A.; Galvita, V.V.; Poelman, H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Bell, A.T.; Marin, G.B. | ||||
Title | The role of hydrogen during Pt-Ga nanocatalyst formation | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 3234-3243 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Hydrogen plays an essential role during the in situ assembly of tailored catalytic materials, and serves as key ingredient in multifarious chemical reactions promoted by these catalysts. Despite intensive debate for several decades, the existence and nature of hydrogen-involved mechanisms – such as hydrogen-spillover, surface migration – have not been unambiguously proven and elucidated up to date. Here, Pt-Ga alloy formation is used as a probe reaction to study the behavior and atomic transport of H and Ga, starting from Pt nanoparticles on hydrotalcite-derived Mg(Ga)(Al)Ox supports. In situ XANES spectroscopy, time-resolved TAP kinetic experiments, HAADF-STEM imaging and EDX mapping are combined to probe Pt, Ga and H in a series of H2 reduction experiments up to 650 degrees C. Mg(Ga)(Al)Ox by itself dissociates hydrogen, but these dissociated hydrogen species do not induce significant reduction of Ga3+ cations in the support. Only in the presence of Pt, partial reduction of Ga3+ into Gadelta+ is observed, suggesting that different reaction mechanisms dominate for Pt- and Mg(Ga)(Al)Ox-dissociated hydrogen species. This partial reduction of Ga3+ is made possible by Pt-dissociated H species which spillover onto non-reducible Mg(Al)Ox or partially reducible Mg(Ga)(Al)Ox and undergo long-range transport over the support surface. Moderately mobile Gadelta+Ox migrates towards Pt clusters, where Gadelta+ is only fully reduced to Ga0 on condition of immediate stabilization inside Pt-Ga alloyed nanoparticles. | ||||
Address | Laboratory for Chemical Technology (LCT), Ghent University, Technologiepark 914, B-9052 Ghent, Belgium. hilde.poelman@ugent.be | ||||
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English | Wos | 000369506000106 | Publication Date | 2016-01-04 |
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ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 10 | Open Access | |
Notes | This work was supported by the Fund for Scientific Research Flanders (FWO: G.0209.11), the ‘Long Term Structural Methusalem Funding by the Flemish Government’, the IAP 7/05 Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy, and the Fund for Scientific Research Flanders (FWO-Vlaanderen) in supplying financing of beam time at the DUBBLE beam line of the ESRF and travel costs and a postdoctoral fellowship for S.T. The authors acknowledge the assistance from D. Banerjee (XAS campaign 26-01-979) at DUBBLE. E. A. Redekop acknowledges the Marie Curie International Incoming Fellowship granted by the European Commission (Grant Agreement No. 301703). The authors also express their gratitude to V. Bliznuk for acquisition of the TEM images. | Approved | Most recent IF: 4.123 | ||
Call Number | c:irua:132315 | Serial | 4000 | ||
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Author | Yang, Z.; Altantzis, T.; Zanaga, D.; Bals, S.; Van Tendeloo, G.; Pileni, M.-P. | ||||
Title | Supracrystalline Colloidal Eggs: Epitaxial Growth and Freestanding Three-Dimensional Supracrystals in Nanoscaled Colloidosomes | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of the American Chemical Society | Abbreviated Journal | J Am Chem Soc |
Volume | 138 | Issue | 138 | Pages | 3493-3500 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The concept of template-confined chemical reactions allows the synthesis of complex molecules that would hardly be producible through conventional method. This idea was developed to produce high quality nanocrystals more than 20 years ago. However, template-mediated assembly of colloidal nanocrystals is still at an elementary level, not only because of the limited templates suitable for colloidal assemblies, but also because of the poor control over the assembly of nanocrystals within a confined space. Here, we report the design of a new system called “supracrystalline colloidal eggs” formed by controlled assembly of nanocrystals into complex colloidal supracrystals through superlattice-matched epitaxial overgrowth along the existing colloidosomes. Then, with this concept, we extend the supracrystalline growth to lattice-mismatched binary nanocrystal superlattices, in order to reach anisotropic superlattice growths, yielding freestanding binary nanocrystal supracrystals that could not be produced previously. | ||||
Address | CEA/IRAMIS , CEA Saclay F-91191 Gif-sur-Yvette, France | ||||
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English | Wos | 000372477700034 | Publication Date | 2016-02-24 |
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ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.858 | Times cited | 57 | Open Access | OpenAccess |
Notes | The research leading to these results has been supported by an Advanced Grant of the European Research Council under Grant 267129. The authors appreciate financial support by the European Union under the Framework 7 program under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). The authors thank Dr. P. A. Albouy for the SAXS measurement.; esteem2_ta | Approved | Most recent IF: 13.858 | ||
Call Number | c:irua:131923 c:irua:131923 | Serial | 4018 | ||
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Author | Ovsyannikov, S.V.; Bykov, M.; Bykova, E.; Kozlenko, D.P.; Tsirlin, A.A.; Karkin, A.E.; Shchennikov, V.V.; Kichanov, S.E.; Gou, H.; Abakumov, A.M.; Egoavil, R.; Verbeeck, J.; McCammon, C.; Dyadkin, V.; Chernyshov, D.; van Smaalen, S.; Dubrovinsky, L.S. | ||||
Title | Charge-ordering transition in iron oxide Fe4O5 involving competing dimer and trimer formation | Type | A1 Journal article | ||
Year | 2016 | Publication | Nature chemistry | Abbreviated Journal | Nat Chem |
Volume | 8 | Issue | 8 | Pages | 501-508 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Phase transitions that occur in materials, driven, for instance, by changes in temperature or pressure, can dramatically change the materials' properties. Discovering new types of transitions and understanding their mechanisms is important not only from a fundamental perspective, but also for practical applications. Here we investigate a recently discovered Fe4O5 that adopts an orthorhombic CaFe3O5-type crystal structure that features linear chains of Fe ions. On cooling below approximately 150 K, Fe4O5 undergoes an unusual charge-ordering transition that involves competing dimeric and trimeric ordering within the chains of Fe ions. This transition is concurrent with a significant increase in electrical resistivity. Magnetic-susceptibility measurements and neutron diffraction establish the formation of a collinear antiferromagnetic order above room temperature and a spin canting at 85 K that gives rise to spontaneous magnetization. We discuss possible mechanisms of this transition and compare it with the trimeronic charge ordering observed in magnetite below the Verwey transition temperature. | ||||
Address | Bayerisches Geoinstitut, Universitat Bayreuth, Universitatsstrasse 30, D-95447, Bayreuth, Germany | ||||
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English | Wos | 000374534100019 | Publication Date | 2016-04-04 |
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ISSN | 1755-4330 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 25.87 | Times cited | 51 | Open Access | |
Notes | S.V.O. acknowledges the financial support of the Deutsche Forschungsgemeinschaft (DFG) under project OV-110/1-3. A.E.K. and V.V.S. acknowledge the support of the Russian Foundation for Basic Research (Project 14–02–00622a). H.G. acknowledges the support from the Alexander von Humboldt (AvH) Foundation and the National Natural Science Foundation of China (No. 51201148). A.M.A., R.E. and J.V. acknowledge financial support from the European Commission (EC) under the Seventh Framework Programme (FP7) under a contract for an Integrated Infrastructure Initiative, Reference No. 312483- ESTEEM2. R.E. acknowledges support from the EC under FP7 Grant No. 246102 IFOX. A.M.A. acknowledges funding from the Russian Science Foundation (Grant No. 14-13- 00680). A.A.T. acknowledges funding and from the Federal Ministry for Education and Research through the Sofja Kovalevkaya Award of the AvH Foundation. Funding from the Fund for Scientific Research Flanders under FWO Project G.0044.13N is acknowledged. M.B. and S.v.S. acknowledge support from the DFG under Project Sm55/15-2. We acknowledge the European Synchrotron Radiation Facility for the provision of synchrotron radiation facilities.; esteem2jra2; esteem2jra3 | Approved | Most recent IF: 25.87 | ||
Call Number | c:irua:133593 c:irua:133593UA @ admin @ c:irua:133593 | Serial | 4068 | ||
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Author | Batuk, D.; Tsirlin, A.A.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.; Hadermann, J.; Abakumov, A.M. | ||||
Title | Bi(3n+1)Ti7Fe(3n-3)O(9n+11) Homologous Series: Slicing Perovskite Structure with Planar Interfaces Containing Anatase-like Chains | Type | A1 Journal article | ||
Year | 2016 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
Volume | 55 | Issue | 55 | Pages | 1245-1257 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The n = 3-6 members of a new perovskite-based homologous series Bi(3n+1)Ti7Fe(3n-3)O(9n+11) are reported. The crystal structure of the n = 3 Bi10Ti7Fe6O38 member is refined using a combination of X-ray and neutron powder diffraction data (a = 11.8511(2) A, b = 3.85076(4) A, c = 33.0722(6) A, S.G. Immm), unveiling the partially ordered distribution of Ti(4+) and Fe(3+) cations and indicating the presence of static random displacements of the Bi and O atoms. All Bi(3n+1)Ti7Fe(3n-3)O(9n+11) structures are composed of perovskite blocks separated by translational interfaces parallel to the (001)p perovskite planes. The thickness of the perovskite blocks increases with n, while the atomic arrangement at the interfaces remains the same. The interfaces comprise chains of double edge-sharing (Fe,Ti)O6 octahedra connected to the octahedra of the perovskite blocks by sharing edges and corners. This configuration shifts the adjacent perovskite blocks relative to each other over a vector (1/2)[110]p and creates S-shaped tunnels along the [010] direction. The tunnels accommodate double columns of the Bi(3+) cations, which stabilize the interfaces owing to the stereochemical activity of their lone electron pairs. The Bi(3n+1)Ti7Fe(3n-3)O(9n+11) structures can be formally considered either as intergrowths of perovskite modules and polysynthetically twinned modules of the Bi2Ti4O11 structure or as intergrowths of the 2D perovskite and 1D anatase fragments. Transmission electron microscopy (TEM) on Bi10Ti7Fe6O38 reveals that static atomic displacements of Bi and O inside the perovskite blocks are not completely random; they are cooperative, yet only short-range ordered. According to TEM, the interfaces can be laterally shifted with respect to each other over +/-1/3a, introducing an additional degree of disorder. Bi10Ti7Fe6O38 is paramagnetic in the 1.5-1000 K temperature range due to dilution of the magnetic Fe(3+) cations with nonmagnetic Ti(4+). The n = 3, 4 compounds demonstrate a high dielectric constant of 70-165 at room temperature. | ||||
Address | Center for Electrochemical Energy Storage, Skolkovo Institute of Science and Technology , Nobelya str. 3, 143026 Moscow, Russia | ||||
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English | Wos | 000369356800031 | Publication Date | 2016-01-09 |
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ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.857 | Times cited | 3 | Open Access | |
Notes | We are grateful to the Laboratory for Neutron Scattering and Imaging of Paul Scherrer Institut (LNS PSI, Villigen, Switzerland) for granting beam time at the HRPT diffrac- tometer and to Dr. Denis Sheptyakov for the technical support during the experiment. We are also grateful to Valery Verchenko for his help with magnetization measurements. The work has been supported by the Russian Science Foundation (grant 14-13-00680). A.A.T. was partly supported by the Federal Ministry for Education and Science through a Sofja Kovalevskaya Award of Alexander von Humboldt Foundation. | Approved | Most recent IF: 4.857 | ||
Call Number | c:irua:132247 | Serial | 4073 | ||
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