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| Author | Martens, J.A.; Bogaerts, A.; De Kimpe, N.; Jacobs, P.A.; Marin, G.B.; Rabaey, K.; Saeys, M.; Verhelst, S. | ||||
| Title | The Chemical Route to a Carbon Dioxide Neutral World | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
Volume  |
10 | Issue | 10 | Pages | 1039-1055 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world. |
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| Language | Wos | 000398182800002 | Publication Date | 2017-02-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 75 | Open Access | OpenAccess |
| Notes | This paper is written by members of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB) and external experts. KVAB is acknowledged for supporting the writing and publishing of this viewpoint. Valuable suggestions made by colleagues Jan Kretzschmar, Stan Ulens, and Luc Sterckx are highly appreciated. Special thanks go to Mr. Bert Seghers and Mrs. N. Boelens of KVAB for practical assistance. Mr. Tim Lacoere is acknowledged for graphic design and layout of the figures, and Steven Heylen and Elke Verheyen are acknowledged for data collection and editorial assistance. | Approved | Most recent IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:141916 | Serial | 4532 | ||
| Permanent link to this record | |||||
| Author | Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A. | ||||
| Title | Nitrogen Fixation by Gliding Arc Plasma: Better Insight by Chemical Kinetics Modelling | Type | A1 Journal Article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume |
10 | Issue | 10 | Pages | 2110-2110 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale Haber–Bosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which lowtemperature plasma technology might play an important role. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2017-05-11 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | ||
| Impact Factor | 7.226 | Times cited | Open Access | Not_Open_Access | |
| Notes | This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No.657304), by the FWO project (grant G.0383.16 N) and by the EU project MAPSYN: Microwave, Acoustic and Plasma assisted SYNthesis, under the grant agreement no. CP-IP 309376 of the European Community’s Seventh Framework Program. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 4573 | ||
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| Author | Ramakers, M.; Trenchev, G.; Heijkers, S.; Wang, W.; Bogaerts, A. | ||||
| Title | Gliding Arc Plasmatron: Providing an Alternative Method for Carbon Dioxide Conversion | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume |
10 | Issue | 10 | Pages | 2642-2652 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Low-temperature plasmas are gaining a lot of interest for environmental and energy applications. A large research field in these applications is the conversion of CO2 into chemicals and fuels. Since CO2 is a very stable molecule, a key performance indicator for the research on plasma-based CO2 conversion is the energy efficiency. Until now, the energy efficiency in atmospheric plasma reactors is quite low, and therefore we employ here a novel type of plasma reactor, the gliding arc plasmatron (GAP). This paper provides a detailed experimental and computational study of the CO2 conversion, as well as the energy cost and efficiency in a GAP. A comparison with thermal conversion, other plasma types and other novel CO2 conversion technologies is made to find out whether this novel plasma reactor can provide a significant contribution to the much-needed efficient conversion of CO2. From these comparisons it becomes evident that our results are less than a factor of two away from being cost competitive and already outperform several other new technologies. Furthermore, we indicate how the performance of the GAP can still be improved by further exploiting its non-equilibrium character. Hence, it is clear that the GAP is very promising for CO2 conversion. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000403934400014 | Publication Date | 2017-05-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 42 | Open Access | OpenAccess |
| Notes | Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek, G.0383.16N 11U5316N ; Horizon 2020, 657304 ; | Approved | Most recent IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:144184 | Serial | 4616 | ||
| Permanent link to this record | |||||
| Author | Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A. | ||||
| Title | Nitrogen fixation by gliding arc plasma : better insight by chemical kinetics modelling | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume |
10 | Issue | 10 | Pages | 2145-2157 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale HaberBosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low-temperature plasma technology might play an important role. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000402122100006 | Publication Date | 2017-03-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 42 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 7.226 | |||
| Call Number | UA @ lucian @ c:irua:143261 | Serial | 4672 | ||
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| Author | Cleiren, E.; Heijkers, S.; Ramakers, M.; Bogaerts, A. | ||||
| Title | Dry Reforming of Methane in a Gliding Arc Plasmatron: Towards a Better Understanding of the Plasma Chemistry | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume |
10 | Issue | 20 | Pages | 4025-4036 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Dry reforming of methane (DRM) in a gliding arc plasmatron is studied for different CH4 fractions in the mixture. The CO2 and CH4 conversions reach their highest values of approximately 18 and 10%, respectively, at 25% CH4 in the gas mixture, corresponding to an overall energy cost of 10 kJ L@1 (or 2.5 eV per molecule) and an energy efficiency of 66%. CO and H2 are the major products, with the formation of smaller fractions of C2Hx (x=2, 4, or 6) compounds and H2O. A chemical kinetics model is used to investigate the underlying chemical processes. The calculated CO2 and CH4 conversion and the energy efficiency are in good agreement with the experimental data. The model calculations reveal that the reaction of CO2 (mainly at vibrationally excited levels) with H radicals is mainly responsible for the CO2 conversion, especially at higher CH4 fractions in the mixture, which explains why the CO2 conversion increases with increasing CH4 fraction. The main process responsible for CH4 conversion is the reaction with OH radicals. The excellent energy efficiency can be explained by the non-equilibrium character of the plasma, in which the electrons mainly activate the gas molecules, and by the important role of the vibrational kinetics of CO2. The results demonstrate that a gliding arc plasmatron is very promising for DRM. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000413565100012 | Publication Date | 2017-10-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 23 | Open Access | OpenAccess |
| Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; Federaal Wetenschapsbeleid; | Approved | Most recent IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @c:irua:146665 | Serial | 4759 | ||
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| Author | Zhou, Y.; Che, F.; Liu, M.; Zou, C.; Liang, Z.; De Luna, P.; Yuan, H.; Li, J.; Wang, Z.; Xie, H.; Li, H.; Chen, P.; Bladt, E.; Quintero-Bermudez, R.; Sham, T.-K.; Bals, S.; Hofkens, J.; Sinton, D.; Chen, G.; Sargent, E.H. | ||||
| Title | Dopant-induced electron localization drives CO2 reduction to C2 hydrocarbons | Type | A1 Journal article | ||
| Year | 2018 | Publication | Nature chemistry | Abbreviated Journal | Nat Chem |
| Volume |
10 | Issue | 10 | Pages | 974-980 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The electrochemical reduction of CO2 to multi-carbon products has attracted much attention because it provides an avenue to the synthesis of value-added carbon-based fuels and feedstocks using renewable electricity. Unfortunately, the efficiency of CO2 conversion to C-2 products remains below that necessary for its implementation at scale. Modifying the local electronic structure of copper with positive valence sites has been predicted to boost conversion to C-2 products. Here, we use boron to tune the ratio of Cu delta+ to Cu-0 active sites and improve both stability and C-2-product generation. Simulations show that the ability to tune the average oxidation state of copper enables control over CO adsorption and dimerization, and makes it possible to implement a preference for the electrosynthesis of C-2 products. We report experimentally a C-2 Faradaic efficiency of 79 +/- 2% on boron-doped copper catalysts and further show that boron doping leads to catalysts that are stable for in excess of similar to 40 hours while electrochemically reducing CO2 to multi-carbon hydrocarbons. | ||||
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| Language | Wos | 000442395200013 | Publication Date | 2018-07-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1755-4330; 1755-4349 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 25.87 | Times cited | 700 | Open Access | OpenAccess |
| Notes | ; This work was supported financially by funding from TOTAL S.A., the Ontario Research Fund: Research Excellence Program, the Natural Sciences and Engineering Research Council of Canada, the CIFAR Bio-Inspired Solar Energy programme, a University of Toronto Connaught grant, the Ministry of Science, Natural Science Foundation of China (21471040, 21271055 and 21501035), the Innovation-Driven Plan in Central South University project (2017CX003), a project from State Key Laboratory of Powder Metallurgy in Central South University, the Thousand Youth Talents Plan of China and Hundred Youth Talents Program of Hunan and the China Scholarship Council programme. This work benefited from the soft X-ray microcharacterization beamline at CLS, sector 20BM at the APS and the Ontario Centre for the Characterisation of Advanced Materials at the University of Toronto. H.Y. acknowledges financial support from the Research Foundation-Flanders (FWO postdoctoral fellowship). C.Z. acknowledges support from the International Academic Exchange Fund for Joint PhD Students from Tianjin University. P.D.L. acknowledges financial support from the Natural Sciences and Engineering Research Council in the form of the Canada Graduate Scholarship-Doctoral award. S.B. and E.B. acknowledge financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS). The authors thank B. Zhang, N. Wang, C. T. Dinh, T. Zhuang, J. Li and Y. Zhao for fruitful discussions, as well as Y. Hu and Q. Xiao from CLS, and Z. Finfrock and M. Ward from APS for their help during the course of study. Computations were performed on the SOSCIP Consortium's Blue Gene/Q computing platform. SOSCIP is funded by the Federal Economic Development Agency of Southern Ontario, the Province of Ontario, IBM Canada, Ontario Centres of Excellence, Mitacs and 15 Ontario academic member institutions. ; ecas_sara | Approved | Most recent IF: 25.87 | ||
| Call Number | UA @ lucian @ c:irua:153693UA @ admin @ c:irua:153693 | Serial | 5091 | ||
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| Author | Demiroglu, I.; Peeters, F.M.; Gulseren, O.; Cakir, D.; Sevik, C. | ||||
| Title | Alkali metal intercalation in MXene/graphene heterostructures : a new platform for ion battery applications | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry letters | Abbreviated Journal | J Phys Chem Lett |
| Volume |
10 | Issue | 4 | Pages | 727-734 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)(2), Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)(2). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000459948800005 | Publication Date | 2019-01-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.353 | Times cited | 88 | Open Access | |
| Notes | ; We acknowledge the support from the TUBITAK (116F080) and the BAGEP Award of the Science Academy. Part of this work was supported by the FLAG -ERA project TRANS-2D-TMD. A part of this work was supported by University of North Dakota Early Career Award (Grant number: 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF grant OIA-1355466. Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and Computational Research Center (HPC Linux cluster) at the University of North Dakota. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. ; | Approved | Most recent IF: 9.353 | ||
| Call Number | UA @ admin @ c:irua:158618 | Serial | 5194 | ||
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| Author | Van Velthoven, N.; Waitschat, S.; Chavan, S.M.; Liu, P.; Smolders, S.; Vercammen, J.; Bueken, B.; Bals, S.; Lillerud, K.P.; Stock, N.; De Vos, D.E. | ||||
| Title | Single-site metal-organic framework catalysts for the oxidative coupling of arenes via C-H/C-H activation | Type | A1 Journal article | ||
| Year | 2019 | Publication | Chemical science | Abbreviated Journal | Chem Sci |
| Volume |
10 | Issue | 10 | Pages | 3616-3622 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | C-H activation reactions are generally associated with relatively low turnover numbers (TONs) and high catalyst concentrations due to a combination of low catalyst stability and activity, highlighting the need for recyclable heterogeneous catalysts with stable single-atom active sites. In this work, several palladium loaded metal-organic frameworks (MOFs) were tested as single-site catalysts for the oxidative coupling of arenes (e.g. o-xylene) via C-H/C-H activation. Isolation of the palladium active sites on the MOF supports reduced Pd(0) aggregate formation and thus catalyst deactivation, resulting in higher turnover numbers (TONs) compared to the homogeneous benchmark reaction. Notably, a threefold higher TON could be achieved for palladium loaded MOF-808 due to increased catalyst stability and the heterogeneous catalyst could efficiently be reused, resulting in a cumulative TON of 1218 after three runs. Additionally, the palladium single-atom active sites on MOF-808 were successfully identified by Fourier transform infrared (FTIR) and extended X-ray absorption fine structure (EXAFS) spectroscopy. | ||||
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| Language | Wos | 000463759100017 | Publication Date | 2019-02-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-6520 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.668 | Times cited | 68 | Open Access | OpenAccess |
| Notes | ; The research leading to these results has received funding from the NMBP-01-2016 Program of the European Union's Horizon 2020 Framework Program H2020/2014-2020/under grant agreement no. [720996]. N. V. V., S. S., J. V., B. B. and D. E. D. V. thank the FWO for funding (SB, Aspirant and postdoctoral grants). The electron microscopy work was supported by FWO funding G038116. D. E. D. V. is grateful for KU Leuven support in the frame of the CASAS Metusalem project and a C3 type project. The XAS experiments were performed on beamline BM26A at the European Synchrotron Radiation Facility (ESRF), Grenoble, France. We are grateful to D. Banerjee at the ESRF for providing assistance in using beamline BM26A. Johnson Matthey and S. Bennett are gratefully acknowledged for providing Smopex-102. ; | Approved | Most recent IF: 8.668 | ||
| Call Number | UA @ admin @ c:irua:159403 | Serial | 5259 | ||
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| Author | Verbruggen, S.W.; Van Hal, M.; Bosserez, T.; Rongé, J.; Hauchecorne, B.; Martens, J.A.; Lenaerts, S. | ||||
| Title | Harvesting hydrogen gas from air pollutants with an un-biased gas phase photo-electrochemical cell | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume |
10 | Issue | 7 | Pages | 1413-1418 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | The concept of an all-gas-phase photo-electrochemical cell (PEC) producing hydrogen gas from volatile organic contaminated gas and light is presented. Without applying any external bias, organic contaminants are degraded and hydrogen gas is produced in separate electrode compartments. The system works most efficiently with organic pollutants in inert carrier gas. In the presence of oxygen gas, the cell performs less efficiently but still significant photocurrents are generated, showing the cell can be run on organic contaminated air. The purpose of this study is to demonstrate new application opportunities of PEC technology and to encourage further advancement toward photo-electrochemical remediation of air pollution with the attractive feature of simultaneous energy recovery and pollution abatement. | ||||
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| Language | Wos | 000398838600017 | Publication Date | 2017-02-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 6 | Open Access | |
| Notes | ; S.W.V. and J.R. acknowledge the Research Foundation-Flanders (FWO) for a postdoctoral fellowship. T.B. and J.A.M. acknowledge the Flemish government for long-term structural funding (Methusalem). Nicolaas Schewyck is greatly thanked for his experimental work during his master thesis. ; | Approved | Most recent IF: 7.226 | ||
| Call Number | UA @ admin @ c:irua:140922 | Serial | 5955 | ||
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| Author | Wu, Y.; Chen, G.; Yu, J.; Wang, D.; Ma, C.; Li, C.; Pennycook, S.J.; Yan, Y.; Wei, S.-H. | ||||
| Title | Hole-induced spontaneous mutual annihilation of dislocation pairs | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry letters | Abbreviated Journal | J Phys Chem Lett |
| Volume |
10 | Issue | 23 | Pages | 7421-7425 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Dislocations are always observed during crystal growth, and it is usually desirable to reduce the dislocation density in high-quality crystals. Here, the annihilation process of the 30 degrees Shockley partial dislocation pairs in CdTe is studied by first-principles calculations. We found that the dislocations can glide relatively easily due to the weak local bonding. Our systematic study of the slipping mechanism of the dislocations suggests that the energy barrier for the annihilation process is low. Band structure calculations reveal that the band bending caused by the charge transfer between the two dislocation cores depends on the core-core distance. A simple linear model is proposed to describe the mechanism of formation of the dislocation pair. More importantly, we demonstrate that hole injection can affect the core structure, increase the mobility, and eventually trigger a spontaneous mutual annihilation, which could be employed as a possible facile way to reduce the dislocation density. | ||||
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| Language | Wos | 000501622700017 | Publication Date | 2019-11-17 | |
| 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 | 9.353 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 9.353 | |||
| Call Number | UA @ admin @ c:irua:165068 | Serial | 6302 | ||
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| Author | Zhang, Y.; Qin, S.; Claes, N.; Schilling, W.; Sahoo, P.K.; Ching, H.Y.V.; Jaworski, A.; Lemière, F.; Slabon, A.; Van Doorslaer, S.; Bals, S.; Das, S. | ||||
| Title | Direct Solar Energy-Mediated Synthesis of Tertiary Benzylic Alcohols Using a Metal-Free Heterogeneous Photocatalyst | Type | A1 Journal article | ||
| Year | 2022 | Publication | ACS Sustainable Chemistry and Engineering | Abbreviated Journal | Acs Sustain Chem Eng |
| Volume |
10 | Issue | 1 | Pages | 530-540 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Organic synthesis (ORSY) | ||||
| Abstract | Direct hydroxylation via the functionalization of tertiary benzylic C(sp3)-H bond is of great significance for obtaining tertiary alcohols which find wide applications in pharmaceuticals as well as in fine chemical industries. However, current synthetic procedures use toxic reagents and therefore, the development of a sustainable strategy for the synthesis of tertiary benzyl alcohols is highly desirable. To solve this problem, herein, we report a metal-free heterogeneous photocatalyst to synthesize the hydroxylated products using oxygen as the key reagent. Various benzylic substrates were employed into our mild reaction conditions to afford the desirable products in good to excellent yields. More importantly, gram-scale reaction was achieved via harvesting direct solar energy and exhibited high quantity of the product. The high stability of the catalyst was proved via recycling the catalyst and spectroscopic analyses. Finally, a possible mechanism was proposed based on the EPR and other experimental evidence. |
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| Language | Wos | 000736518000001 | Publication Date | 2022-01-10 | |
| 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 | 24 | Open Access | OpenAccess |
| Notes | We thank BOF joint PhD grant (to Y. Z.), Francqui Foundation and FWO research grant (to S.D.), Chinese Scholarship Council (to Y.Z.). A.S. would like to thank the Swedish Energy Agency for financial support (project nr: 5050-1). The SEM microscope was partly funded by the Hercules Fund from the Flemish Government. | Approved | Most recent IF: 8.4 | ||
| Call Number | EMAT @ emat @c:irua:184744 | Serial | 6900 | ||
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| Author | Dingenen, F.; Borah, R.; Ninakanti, R.; Verbruggen, S.W. | ||||
| Title | Probing oxygen activation on plasmonic photocatalysts | Type | A1 Journal article | ||
| Year | 2022 | Publication | Frontiers in Chemistry | Abbreviated Journal | Front Chem |
| Volume |
10 | Issue | Pages | 988542-10 | |
| Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | In this work we present an assay to probe the oxygen activation rate on plasmonic nanoparticles under visible light. Using a superoxide-specific XTT molecular probe, the oxygen activation rate on bimetallic gold-silver “rainbow” nanoparticles with a broadband visible light (> 420 nm) response, is determined at different light intensities by measuring its conversion into the colored XTT-formazan derivate. A kinetic model is applied to enable a quantitative estimation of the rate constant, and is shown to match almost perfectly with the experimental data. Next, the broadband visible light driven oxygen activation capacity of this plasmonic rainbow system, supported on nano-sized SiO 2 , is demonstrated towards the oxidation of aniline to azobenzene in DMSO. To conclude, a brief theoretical discussion is devoted to the possible mechanisms behind such plasmon-driven reactions. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000860818400001 | Publication Date | 2022-09-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2296-2646 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 5.5 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 5.5 | |||
| Call Number | UA @ admin @ c:irua:190868 | Serial | 7197 | ||
| Permanent link to this record | |||||
| Author | Kirschhock, C.E.A.; Kremer, S.P.B.; Vermant, J.; Van Tendeloo, G.; Jacobs, P.A.; Martens, J.A. | ||||
| Title | Design and synthesis of hierarchical materials from ordered zeolitic building units | Type | A1 Journal article | ||
| Year | 2005 | Publication | Chemistry: a European journal | Abbreviated Journal | Chem-Eur J |
| Volume |
11 | Issue | 15 | Pages | 4306-4313 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000230761400001 | Publication Date | 2005-05-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0947-6539; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.317 | Times cited | 93 | Open Access | |
| Notes | Approved | Most recent IF: 5.317; 2005 IF: 4.907 | |||
| Call Number | UA @ lucian @ c:irua:60019 | Serial | 658 | ||
| Permanent link to this record | |||||
| Author | Fröba, M.; Köhn, R.; Bouffaud, G.; Richard, O.; Van Tendeloo, G. | ||||
| Title | _Fe2O3 nanoparticles with mesoporous MCM-48 silica: in situ formation and characterisation | Type | A1 Journal article | ||
| Year | 1999 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume |
11 | Issue | Pages | 2858-2865 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000083261100032 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 202 | Open Access | |
| Notes | Approved | Most recent IF: 9.466; 1999 IF: 3.273 | |||
| Call Number | UA @ lucian @ c:irua:29721 | Serial | 3530 | ||
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| Author | Bekermann, D.; Gasparotto, A.; Barreca, D.; Devi, A.; Fischer, R.A.; Kete, M.; Štangar, U.L.; Lebedev, O.I.; Maccato, C.; Tondello, E.; Van Tendeloo, G. | ||||
| Title | ZnO nanorod arrays by plasma-enhanced CVD for light-activated functional applications | Type | A1 Journal article | ||
| Year | 2010 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
| Volume |
11 | Issue | 11 | Pages | 2337-2340 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Switch of the surface properties: Supported ZnO nanorod arrays with tailored roughness and aspect ratios are successfully synthesized by plasma-enhanced chemical vapor deposition. Such nanostructures exhibit significant superhydrophilic and photocatalytic properties tunable as a function of their morphological organization (see picture). This renders them promising building blocks for the fabrication of stimuli-responsive materials. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000281061500008 | Publication Date | 2010-06-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1439-4235;1439-7641; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.075 | Times cited | 38 | Open Access | |
| Notes | Esteem 026019 | Approved | Most recent IF: 3.075; 2010 IF: 3.340 | ||
| Call Number | UA @ lucian @ c:irua:84594 | Serial | 3935 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of chemical theory and computation | Abbreviated Journal | J Chem Theory Comput |
| Volume |
11 | Issue | 11 | Pages | 4545-4554 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000362921700004 | Publication Date | 2015-09-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1549-9618 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.245 | Times cited | 41 | Open Access | |
| Notes | K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. 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), funded by the Hercules Foundation and the Flemish Government−Department EWI. | Approved | Most recent IF: 5.245; 2015 IF: 5.498 | ||
| Call Number | c:irua:128183 | Serial | 3991 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
| Volume |
11 | Issue | 2 | Pages | 401-406 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000508473400008 | Publication Date | 2020-01-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.7 | Times cited | Open Access | ||
| Notes | Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. | Approved | Most recent IF: 5.7; 2020 IF: 9.353 | ||
| Call Number | PLASMANT @ plasmant @c:irua:165587 | Serial | 5442 | ||
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| Author | González-Rubio, G.; Milagres de Oliveira, T.; Albrecht, W.; Díaz-Núñez, P.; Castro-Palacio, J.C.; Prada, A.; González, R.I.; Scarabelli, L.; Bañares, L.; Rivera, A.; Liz-Marzán, L.M.; Peña-Rodríguez, O.; Bals, S.; Guerrero-Martínez, A. | ||||
| Title | Formation of Hollow Gold Nanocrystals by Nanosecond Laser Irradiation | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
| Volume |
11 | Issue | 11 | Pages | 670-677 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The irradiation of spherical gold nanoparticles (AuNPs) with nanosecond laser pulses induces shape transformations yielding nanocrystals with an inner cavity. The concentration of the stabilizing surfactant, the use of moderate pulse fluences, and the size of the irradiated AuNPs determine the efficiency of the process and the nature of the void. Hollow nanocrystals are obtained when molecules from the surrounding medium (e.g., water and organic matter derived from the surfactant) are trapped during laser pulse irradiation. These experimental observations suggest the existence of a subtle balance between the heating and cooling processes experienced by the nanocrystals, which induce their expansion and subsequent recrystallization keeping exogenous matter inside. The described approach provides valuable insight into the mechanism of interaction of pulsed nanosecond laser with AuNPs, along with interesting prospects for the development of hollow plasmonic nanoparticles with potential applications related to gas and liquid storage at the nanoscale. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000512223400012 | Publication Date | 2020-02-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.7 | Times cited | 15 | Open Access | OpenAccess |
| Notes | This work has been funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grants RTI2018-095844-B-I00, PGC2018-096444-B-I00, ENE2015-70300-C3-3, and MAT2017-86659-R), the EUROfusion Consortium (Grant ENR-IFE19.CCFE-01) and the Madrid Regional Government (Grants P2018/NMT-4389 and P2018/EMT-4437). This project has received funding from the European Commission (grant 731019, EUSMI & grant 823717, ESTEEM3). The publication is based also upon work from COST Action TUMIEE (CA17126). The facilities provided by the Center for Ultrafast Lasers at Complutense University of Madrid are gratefully acknowledged. The authors also acknowledge the computer resources and technical assistance provided by the Centro de Supercomputacion y Visualizacion de Madrid (CeSViMa). L.M.L.-M. acknowledges the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant MDM-2017-0720). This project has also received funding from the European Research Council (ERC Consolidator Grant 815128, REALNANO). W.A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (Grant 797153, SOPMEN). A.P. and R.I.G. acknowledge the support of FONDECYT under Grants 3190123 and 11180557 and Financiamiento Basal para Centros Cientificos y Tecnologicos de Excelencia FB-0807. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).; sygma; esteem3JRA; esteem3reported | Approved | Most recent IF: 5.7; 2020 IF: 9.353 | ||
| Call Number | EMAT @ emat @c:irua:166504 | Serial | 6334 | ||
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| Author | Ghorbanfekr, H.; Behler, J.; Peeters, F.M. | ||||
| Title | Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
| Volume |
11 | Issue | 17 | Pages | 7363-7370 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000569375400061 | Publication Date | 2020-08-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.7 | Times cited | 35 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; | Approved | Most recent IF: 5.7; 2020 IF: 9.353 | ||
| Call Number | UA @ admin @ c:irua:171996 | Serial | 6546 | ||
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| Author | Leemans, J.; Singh, S.; Li, C.; Ten Brinck, S.; Bals, S.; Infante, I.; Moreels, I.; Hens, Z. | ||||
| Title | Near-Edge Ligand Stripping and Robust Radiative Exciton Recombination in CdSe/CdS Core/Crown Nanoplatelets | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
| Volume |
11 | Issue | 9 | Pages | 3339-3344 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We address the relation between surface chemistry and optoelectronic properties in semiconductor nanocrystals using core/crown CdSe/CdS nanoplatelets passivated by cadmium oleate (Cd(Ol)2) as model systems. We show that addition of butylamine to a nanoplatelet (NPL) dispersion maximally displaces ∼40% of the original Cd(Ol)2 capping. On the basis of density functional theory simulations, we argue that this behavior reflects the preferential displacement of Cd(Ol)2 from (near)-edge surface sites. Opposite from CdSe core NPLs, core/crown NPL dispersions can retain 45% of their initial photoluminescence efficiency after ligand displacement, while radiative exciton recombination keeps dominating the luminescent decay. Using electron microscopy observations, we assign this robust photoluminescence to NPLs with a complete CdS crown, which prevents charge carrier trapping in the near-edge surface sites created by ligand displacement. We conclude that Z-type ligands such as cadmium carboxylates can provide full electronic passivation of (100) facets yet are prone to displacement from (near)-edge surface sites. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000535177500024 | Publication Date | 2020-05-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.7 | Times cited | 24 | Open Access | OpenAccess |
| Notes | Universiteit Gent, GOA 01G01019 ; Fonds Wetenschappelijk Onderzoek, 17006602 FWO17/PDO/184 ; H2020 European Research Council, 714876 Phocona 815128 Realnano ; SIM-Flanders, SBO-QDOCCO ; Z.H. and S.B. acknowledge support by SIM-Flanders (SBO-QDOCCO). Z.H. acknowledges support by FWO-Vlaanderen (research project 17006602). Z.H. and I.M. acknowledge support by Ghent University (GOA n◦ 01G01019). J.L. acknowledges FWO-vlaanderen for a fellowship (SB PhD fellow at FWO). Sh.S acknowledges FWO postdoctoral funding (FWO17/PDO/184). This project has further received funding from the European Research Counsil under the European Union’s Horizon 2020 research and innovation programme (ERC Consolidator grant no. 815128 REALNANO and starting grant no. 714876 PHOCONA).; sygma | Approved | Most recent IF: 5.7; 2020 IF: 9.353 | ||
| Call Number | EMAT @ emat @c:irua:173994 | Serial | 6657 | ||
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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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| Publisher | Place of Publication | Editor | |||
| Language | 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 | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | A critical comparison of MINDO/3, MNDO, AM1 and PM3 for a model problem: carbon clusters C2-C10. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants | Type | A1 Journal article | ||
| Year | 1991 | Publication | Journal of computational chemistry | Abbreviated Journal | J Comput Chem |
| Volume |
12 | Issue | Pages | 52-70 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Wiley | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | A1991EQ52200006 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0192-8651; 1096-987x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.589 | Times cited | 76 | Open Access | |
| Notes | Approved | MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 # | |||
| Call Number | UA @ lucian @ c:irua:712 | Serial | 541 | ||
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| Author | Ustarroz, J.; Gupta, U.; Hubin, A.; Bals, S.; Terryn, H. | ||||
| Title | Electrodeposition of Ag nanoparticles onto carbon coated TEM grids : a direct approach to study early stages of nucleation | Type | A1 Journal article | ||
| Year | 2010 | Publication | Electrochemistry communications | Abbreviated Journal | Electrochem Commun |
| Volume |
12 | Issue | 12 | Pages | 1706-1709 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | An innovative experimental approach to study the electrodeposition of small nanoparticles and the early stages of electrochemical nucleation and growth is presented. Carbon coated gold TEM grids are used as substrates for the electrodeposition of silver nanoparticles so that electrochemical data, FESEM, HAADFSTEM and HRTEM data can be acquired from the same sample without the need to remove the particles from the substrate. It is shown that the real distribution of nanoparticles cannot be resolved by FESEM whereas HAADFSTEM analysis confirms that a distribution of small nanoparticles (d ≈ 12 nm) coexist with large nanoparticles corresponding to a bimodal size distribution. Besides, particles grown under the same conditions have been found to present different structures such as monocrystals, polycrystals or aggregates of smaller particles. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000285904700010 | Publication Date | 2010-10-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1388-2481; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.396 | Times cited | 52 | Open Access | |
| Notes | Fwo | Approved | Most recent IF: 4.396; 2010 IF: 4.287 | ||
| Call Number | UA @ lucian @ c:irua:87612 | Serial | 900 | ||
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| Author | Hervieu, M.; Martin, C.; Maignan, A.; Van Tendeloo, G.; Jirak, Z.; Hejtmanek, J.; Barnabe, A.; Thopart, D.; Raveau, B. | ||||
| Title | Structural and magnetotransport transitions in the electron-doped Pr1-xSrxMnO3(0.85\leq x\leq1) manganites | Type | A1 Journal article | ||
| Year | 2000 | Publication | Chemistry and materials | Abbreviated Journal | Chem Mater |
| Volume |
12 | Issue | 5 | Pages | 1456-1462 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The exploration of the Mn4+-rich side of the Pr1-xSrxMnO3 system has allowed the extension of the domain of the cubic perovskite, by using a two-step process, combining synthesis under Ar flow at high temperature and O-2 pressure annealing at lower temperature. We show that these Pr-doped cubic perovskites exhibit a coupled structural (cubic-tetragonal) and magnetic (para-antiferro) transition connected with a resistivity jump at the same temperature. The strong interplay between lattice, charges, and spins for these oxides results from the appearance at low temperature of the distorted C-type antiferromagnetic structure. The Pr1-xSrxMnO3 magnetic phase diagram shows, for 0.9 less than or equal to x less than or equal to 1 (i.e., on the Mn4+-rich side), the existence at low temperature of C- and G-type antiferromagnetism. The absence of ferromagnetic-antiferromagnetic competition explains that magnetoresistante properties are not observed in this system, in contrast to Mn4+-rich Ln(1-x)Ca(x)MnO(3) systems. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000087136800039 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 24 | Open Access | |
| Notes | Approved | Most recent IF: 9.466; 2000 IF: 3.580 | |||
| Call Number | UA @ lucian @ c:irua:103454 | Serial | 3198 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C. | ||||
| Title | Atomistic simulations of plasma catalytic processes | Type | A1 Journal article | ||
| Year | 2018 | Publication | Frontiers of Chemical Science and Engineering | Abbreviated Journal | Front Chem Sci Eng |
| Volume |
12 | Issue | 1 | Pages | 145-154 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000425156500017 | Publication Date | 2017-09-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-0179 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.712 | Times cited | 5 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 1.712 | |||
| Call Number | UA @ lucian @ c:irua:149233 | Serial | 4927 | ||
| Permanent link to this record | |||||
| Author | Gerrits, N. | ||||
| Title | Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
| Volume |
12 | Issue | 51 | Pages | 12157-12164 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000734045900001 | Publication Date | 2021-12-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.353 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 9.353 | |||
| Call Number | UA @ admin @ c:irua:184717 | Serial | 7413 | ||
| Permanent link to this record | |||||
| Author | Li, Y.; Zhang, X.; Geise, H.J.; Van Tendeloo, G. | ||||
| Title | Behavior of Ni-doped MgMoO4 single-phase catalysts for synthesis of multiwalled carbon nanotube bundles | Type | A1 Journal article | ||
| Year | 2007 | Publication | Chemical vapor deposition | Abbreviated Journal | Chem Vapor Depos |
| Volume |
13 | Issue | 1 | Pages | 30-36 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000244062200005 | Publication Date | 2007-01-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0948-1907;1521-3862; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.333 | Times cited | 4 | Open Access | |
| Notes | Approved | Most recent IF: 1.333; 2007 IF: 1.936 | |||
| Call Number | UA @ lucian @ c:irua:63787 | Serial | 225 | ||
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| Author | Cassiers, K.; Linssen, T.; Aerts, K.; Cool, P.; Lebedev, O.; Van Tendeloo, G.; van Grieken, R.; Vansant, E.F. | ||||
| Title | Controlled formation of amine-templated mesostructured zirconia with remarkably high thermal stability | Type | A1 Journal article | ||
| Year | 2003 | Publication | Journal of materials chemistry | Abbreviated Journal | J Mater Chem |
| Volume |
13 | Issue | Pages | 3033-3039 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000186907500040 | Publication Date | 2003-11-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0959-9428;1364-5501; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 26 | Open Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:43522 | Serial | 502 | ||
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| Author | Hayasaka, K.; Liang, D.; Huybrechts, W.; De Waele, B.R.; Houthoofd, K.J.; Eloy, P.; Gaigneaux, E.M.; Van Tendeloo, G.; Thybaut, J.W.; Marin, G.B.; Denayer, J.F.M.; Baron, G.V.; Jacobs, P.A.; Kirschhock, C.E.A.; Martens, J.A.; | ||||
| Title | Formation of ZSM-22 zeolite catalytic particles by fusion of elementary nanorods | Type | A1 Journal article | ||
| Year | 2007 | Publication | Chemistry: a European journal | Abbreviated Journal | Chem-Eur J |
| Volume |
13 | Issue | 36 | Pages | 10070-10077 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000251855200006 | Publication Date | 2007-09-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0947-6539;1521-3765; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.317 | Times cited | 52 | Open Access | |
| Notes | Approved | Most recent IF: 5.317; 2007 IF: 5.330 | |||
| Call Number | UA @ lucian @ c:irua:67320 | Serial | 1268 | ||
| Permanent link to this record | |||||
| Author | Aerts, A.; Follens, L.R.A.; Biermans, E.; Bals, S.; Van Tendeloo, G.; Loppinet, B.; Kirschhock, C.E.A.; Martens, J.A. | ||||
| Title | Modelling of synchrotron SAXS patterns of silicalite-1 zeolite during crystallization | Type | A1 Journal article | ||
| Year | 2011 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume |
13 | Issue | 10 | Pages | 4318-4325 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Synchrotron small angle X-ray scattering (SAXS) was used to characterize silicalite-1 zeolite crystallization from TEOS/TPAOH/water clear sol. SAXS patterns were recorded over a broad range of length scales, enabling the simultaneous monitoring of nanoparticles and crystals occurring at various stages of the synthesis. A simple two-population model accurately described the patterns. Nanoparticles were modeled by polydisperse coreshell spheres and crystals by monodisperse oblate ellipsoids. These models were consistent with TEM images. The SAXS results, in conjunction with in situ light scattering, showed that nucleation of crystals occurred in a short period of time. Crystals were uniform in size and shape and became increasingly anisotropic during growth. In the presence of nanoparticles, crystal growth was fast. During crystal growth, the number of nanoparticles decreased gradually but their size was constant. These observations suggested that the nanoparticles were growth units in an aggregative crystal growth mechanism. Crystals grown in the presence of nanoparticles developed a faceted habit and intergrowths. In the final stages of growth, nanoparticles were depleted. Concurrently, the crystal growth rate decreased significantly. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000287584700017 | Publication Date | 2011-01-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 22 | Open Access | |
| Notes | Fwo; Iap; Esteem 026019 | Approved | Most recent IF: 4.123; 2011 IF: 3.573 | ||
| Call Number | UA @ lucian @ c:irua:87602 | Serial | 2155 | ||
| Permanent link to this record | |||||