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	Author	Bals, S.; Batenburg, K.J.; Liang, D.; Lebedev, O.; Van Tendeloo, G.; Aerts, A.; Martens, J.A.; Kirschhock, C.E.
	Title	Quantitative three-dimensional modeling of zeotile through discrete electron tomography			Type	A1 Journal article
	Year	2009	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	131	Issue	13	Pages	4769-4773
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	Discrete electron tomography is a new approach for three-dimensional reconstruction of nanoscale objects. The technique exploits prior knowledge of the object to be reconstructed, which results in an improvement of the quality of the reconstructions. Through the combination of conventional transmission electron microscopy and discrete electron tomography with a model-based approach, quantitative structure determination becomes possible. In the present work, this approach is used to unravel the building scheme of Zeotile-4, a silica material with two levels of structural order. The layer sequence of slab-shaped building units could be identified. Successive layers were found to be related by a rotation of 120°, resulting in a hexagonal space group. The Zeotile-4 material is a demonstration of the concept of successive structuring of silica at two levels. At the first level, the colloid chemical properties of Silicalite-1 precursors are exploited to create building units with a slablike geometry. At the second level, the slablike units are tiled using a triblock copolymer to serve as a mesoscale structuring agent.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000264806300050	Publication Date	2009-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	58	Open Access
	Notes	Fwo; Iap; Esteem 026019			Approved	Most recent IF: 13.858; 2009 IF: 8.580
	Call Number	UA @ lucian @ c:irua:76393			Serial	2767
Permanent link to this record



	Author	Hadermann, J.; Abakumov, A.M.; Adkin, J.J.; Hayward, M.A.
	Title	Topotactic reduction as a route to new close-packed anion deficient perovskites: structure and magnetism of 4H-BaMnO_2+x			Type	A1 Journal article
	Year	2009	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	131	Issue	30	Pages	10598-10604
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The anion-deficient perovskite 4H-BaMnO2+x has been obtained by a topotactic reduction, with LiH, of the hexagonal perovskite 4H-BaMnO3−x. The crystal structure of 4H-BaMnO2+x was solved using electron diffraction and X-ray powder diffraction and further refined using neutron powder diffraction (S.G. Pnma, a = 10.375(2) Å, b = 9.466(2) Å, c = 11.276(3) Å, at 373 K). The orthorhombic superstructure arises from the ordering of oxygen vacancies within a 4H (chch) stacking of close packed c-type BaO2.5 and h-type BaO1.5 layers. The ordering of the oxygen vacancies transforms the Mn2O9 units of face-sharing MnO6 octahedra into Mn2O7 (two corner-sharing tetrahedra) and Mn2O6 (two edge-sharing tetrahedra) groups. The Mn2O7 and Mn2O6 groups are linked by corner-sharing into a three-dimensional framework. The structures of the BaO2.5 and BaO1.5 layers are different from those observed previously in anion-deficient perovskites providing a new type of order pattern of oxygen atoms and vacancies in close packed structures. Magnetization measurements and neutron diffraction data reveal 4H-BaMnO2+x adopts an antiferromagnetically ordered state below TN ≈ 350 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000268644400056	Publication Date	2009-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	25	Open Access
	Notes				Approved	Most recent IF: 13.858; 2009 IF: 8.580
	Call Number	UA @ lucian @ c:irua:77928			Serial	3681
Permanent link to this record



	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	43	Pages	17225-17231
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297380900026	Publication Date	2011-10-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	116	Open Access
	Notes				Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:92043			Serial	309
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	Author	Gasparotto, A.; Barreca, D.; Bekermann, D.; Devi, A.; Fischer, R.A.; Fornasiero, P.; Gombac, V.; Lebedev, O.I.; Maccato, C.; Montini, T.; Van Tendeloo, G.; Tondello, E.
	Title	F-doped Co₃O₄ photocatalysts for sustainable H₂ generation from water/ethanol			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	48	Pages	19362-19365
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	p-Type Co3O4 nanostructured films are synthesized by a plasma-assisted process and tested in the photocatalytic production of H2 from water/ethanol solutions under both near-UV and solar irradiation. It is demonstrated that the introduction of fluorine into p-type Co3O4 results in a remarkable performance improvement with respect to the corresponding undoped oxide, highlighting F-doped Co3O4 films as highly promising systems for hydrogen generation. Notably, the obtained yields were among the best ever reported for similar semiconductor-based photocatalytic processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297606500027	Publication Date	2011-11-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	114	Open Access
	Notes				Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:93628			Serial	1164
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	Author	Navulla, A.; Tsirlin, A.A.; Abakumov, A.M.; Shpanchenko, R.V.; Zhang, H.; Dikarev, E.V.
	Title	Fluorinated heterometallic \beta-diketonates as volatile single-source precursors for the synthesis of low-valent mixed-metal fluorides			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	4	Pages	692-694
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Hexafluoroacetylacetonates that contain lead and divalent first-row transition metals, PbM(hfac)4 (M = Ni (1), Co (2), Mn (3), Fe (4), and Zn (5)), have been synthesized. Their heterometallic structures are held together by strong Lewis acid−base interactions between metal atoms and diketonate ligands acting in chelating−bridging fashion. Compounds 1−5 are highly volatile and decompose below 350 °C. Fluorinated heterometallic β-diketonates have been used for the first time as volatile single-source precursors for the preparation of mixed-metal fluorides. Complex fluorides of composition Pb2MF6 have been obtained by decomposition of 1−5 in a two-zone furnace under low-pressure nitrogen flow. Lead−transition metal fluorides conform to orthorhombically distorted Aurivillius-type structure with layers of corner-sharing [MF6] octahedra separated by α-PbO-type (Pb2F2) blocks. Pb2NiF6 and Pb2CoF6 were found to exhibit magnetic ordering below 80 and 43 K, respectively. The ordering is antiferromagnetic, with a weak, uncompensated moment due to the canting of spins. The Pb2MF6 fluorides represent a new class of prospective magnetoelectric materials combining transition metals and lone-pair main-group cations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000287295300015	Publication Date	2010-12-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	28	Open Access
	Notes				Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:88820			Serial	1236
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	Author	Esken, D.; Turner, S.; Wiktor, C.; Kalidindi, S.B.; Van Tendeloo, G.; Fischer, R.A.
	Title	GaN@ZIF-8 : selective formation of gallium nitride quantum dots inside a zinc methylimidazolate framework			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	41	Pages	16370-16373
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The microporous zeolitic imidazolate framework [Zn(MeIM)2; ZIF-8; MeIM = imidazolate-2-methyl] was quantitatively loaded with trimethylamine gallane [(CH3)3NGaH3]. The obtained inclusion compound [(CH3)3NGaH3]@ZIF-8 reveals three precursor molecules per host cavity. Treatment with ammonia selectively yields the caged cyclotrigallazane intermediate (H2GaNH2)3@ZIF-8, and further annealing gives GaN@ZIF-8. This new composite material was characterized with FT-IR spectroscopy, solid-state NMR spectroscopy, powder X-ray diffraction, elemental analysis, (scanning) transmission electron microscopy combined with electron energy-loss spectroscopy, photoluminescence (PL) spectroscopy, and N2 sorption measurements. The data give evidence for the presence of GaN nanoparticles (13 nm) embedded in the cavities of ZIF-8, including a blue-shift of the PL emission band caused by the quantum size effect.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000295997500014	Publication Date	2011-09-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	82	Open Access
	Notes	Hercules			Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:93582			Serial	1315
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	Author	Dixon, E.; Hadermann, J.; Ramos, S.; Goodwin, A.L.; Hayward, M.A.
	Title	Mn(I) in an extended oxide : the synthesis and characterization of La_1-xCa_xMnO_2+\delta (0.6\leq x\leq1)			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	45	Pages	18397-18405
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Reduction of La1xCaxMnO3 (0.6 ≤ x ≤ 1) perovskite phases with sodium hydride yields materials of composition La1xCaxMnO2+δ. The calcium-rich phases (x = 0.9, 1) adopt (La0.9Ca0.1)0.5Mn0.5O disordered rocksalt structures. However local structure analysis using reverse Monte Carlo refinement of models against pair distribution functions obtained from neutron total scattering data reveals lanthanum-rich La1xCaxMnO2+δ (x = 0.6, 0.67, 0.7) phases adopt disordered structures consisting of an intergrowth of sheets of MnO6 octahedra and sheets of MnO4 tetrahedra. X-ray absorption data confirm the presence of Mn(I) centers in La1xCaxMnO2+δ phases with x < 1. Low-temperature neutron diffraction data reveal La1xCaxMnO2+δ (x = 0.6, 0.67, 0.7) phases become antiferromagnetically ordered at low temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297381200065	Publication Date	2011-10-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	33	Open Access
	Notes				Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:94030			Serial	2094
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	Author	Palgrave, R.G.; Borisov, P.; Dyer, M.S.; McMitchell, S.R.C.; Darling, G.R.; Claridge, J.B.; Batuk, M.; Tan, H.; Tian, H.; Verbeeck, J.; Hadermann, J.; Rosseinsky, M.J.;
	Title	Artificial construction of the layered Ruddlesden-Popper manganite La₂Sr₂Mn₃O₁₀ by reflection high energy electron diffraction monitored pulsed laser deposition			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	18	Pages	7700-7714
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Pulsed laser deposition has been used to artificially construct the n = 3 Ruddlesden Popper structure La2Sr2Mn3O10 in epitaxial thin film form by sequentially layering La1-xSrxMnO3 and SrO unit cells aided by in situ reflection high energy electron diffraction monitoring. The interval deposition technique was used to promote two-dimensional SrO growth. X-ray diffraction and cross-sectional transmission electron microscopy indicated that the trilayer structure had been formed. A site ordering was found to differ from that expected thermodynamically, with the smaller Sr2+ predominantly on the R site due to kinetic trapping of the deposited cation sequence. A dependence of the out-of-plane lattice parameter on growth pressure was interpreted as changing the oxygen content of the films. Magnetic and transport measurements on fully oxygenated films indicated a frustrated magnetic ground state characterized as a spin glass-like magnetic phase with the glass temperature T-g approximate to 34 K. The magnetic frustration has a clear in-plane (ab) magnetic anisotropy, which is maintained up to temperatures of 150 K. Density functional theory calculations suggest competing antiferromagnetic and ferromagnetic long-range orders, which are proposed as the origin of the low-temperature glassy state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000303696200029	Publication Date	2012-03-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	27	Open Access
	Notes	Fwo; Esteem 026019			Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:98947UA @ admin @ c:irua:98947			Serial	153
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	Author	Wee, L.H.; Wiktor, C.; Turner, S.; Vanderlinden, W.; Janssens, N.; Bajpe, S.R.; Houthoofd, K.; Van Tendeloo, G.; De Feyter, S.; Kirschhock, C.E.A.; Martens, J.A.;
	Title	Copper benzene tricarboxylate metal-organic framework with wide permanent mesopores stabilized by keggin polyoxometallate ions			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	26	Pages	10911-10919
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Porous solids with organized multiple porosity are of scientific and technological importance for broadening the application range from traditional areas of catalysis and adsorption/separation to drug release and biomedical imaging. Synthesis of crystalline porous materials offering a network of uniform micro- and mesopores remains a major scientific challenge. One strategy is based on variation of synthesis parameters of microporous networks, such as, for example, zeolites or metal organic frameworks (MOFs). Here, we show the rational development of an hierarchical variant of the microporous cubic Cu-3(BTC)(2) (BTC = 1,3,5-benzenetricarboxylate) HKUST-1 MOF having strictly repetitive S inn wide mesopores separated by uniform microporous walls in a single crystal structure. This new material coined COK-15 (COK = Centrum voor Oppervlaktechemie en Katalyse) was synthesized via a dual-templating approach. Stability was enhanced by Keggin type phosphotungstate (HPW) systematically occluded in the cavities constituting the walls between the mesopores.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000305863900037	Publication Date	2012-06-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	83	Open Access
	Notes	Iap; Fwo			Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:100330			Serial	514
Permanent link to this record



	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations : effect of electric field			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	2	Pages	1256-1260
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301084300086	Publication Date	2011-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	56	Open Access
	Notes				Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:97163			Serial	1673
Permanent link to this record



	Author	Justo, Y.; Goris, B.; Sundar Kamal, J.; Geiregat, P.; Bals, S.; Hens, Z.
	Title	Multiple dot-in-rod PbS/CdS heterostructures with high photoluminescence quantum yield in the near-infrared			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	12	Pages	5484-5487
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Pb cations in PbS quantum rods made from CdS quantum rods by successive complete cationic exchange reactions are partially re-exchanged for Cd cations. Using STEM-HAADF, we show that this leads to the formation of unique multiple dot-in-rod PbS/CdS heteronanostructures, with a photoluminescence quantum yield of 4555%. We argue that the formation of multiple dot-in-rods is related to the initial polycrystallinity of the PbS quantum rods, where each PbS crystallite transforms in a separate PbS/CdS dot-in-dot. Effective mass modeling indicates that electronic coupling between the different PbS conduction band states is feasible for the multiple dot-in-rod geometries obtained, while the hole states remain largely uncoupled.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000302489500015	Publication Date	2012-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	41	Open Access
	Notes	Fwo; Iap			Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:96957			Serial	2226
Permanent link to this record



	Author	Li, M.R.; Adem, U.; McMitchell, S.R.C.; Xu, Z.; Thomas, C.I.; Warren, J.E.; Giap, D.V.; Niu, H.; Wan, X.; Palgrave, R.G.; Schiffmann, F.; Cora, F.; Slater, B.; Burnett, T.L.; Cain, M.G.; Abakumov, A.M.; Van Tendeloo, G.; Thomas, M.F.; Rosseinsky, M.J.; Claridge, J.B.;
	Title	A polar corundum oxide displaying weak ferromagnetism at room temperature			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	8	Pages	3737-3747
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Combining long-range magnetic order with polarity in the same structure is a prerequisite for the design of (magnetoelectric) multiferroic materials. There are now several demonstrated strategies to achieve this goal, but retaining magnetic order above room temperature remains a difficult target. Iron oxides in the +3 oxidation state have high magnetic ordering temperatures due to the size of the coupled moments. Here we prepare and characterize ScFeO3 (SFO), which under pressure and in strain-stabilized thin films adopts a polar variant of the corundum structure, one of the archetypal binary oxide structures. Polar corundum ScFeO3 has a weak ferromagnetic ground state below 356 K-this is in contrast to the purely antiferromagnetic ground state adopted by the well-studied ferroelectric BiFeO3.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301161600027	Publication Date	2012-01-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	48	Open Access
	Notes				Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:97200			Serial	2658
Permanent link to this record



	Author	Quintana, M.; Grzelczak, M.; Spyrou, K.; Calvaresi, M.; Bals, S.; Kooi, B.; Van Tendeloo, G.; Rudolf, P.; Zerbetto, F.; Prato, M.
	Title	A simple road for the transformation of few-layer graphene into MWNTs			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	32	Pages	13310-13315
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report the direct formation of multiwalled carbon nanotubes (MWNT) by ultrasonication of graphite in dimethylformamide (DMF) upon addition of ferrocene aldehyde (Fc-CHO). The tubular structures appear exclusively at the edges of graphene layers and contain Fe clusters. Pc in conjunction with benzyl aldehyde, or other Fc derivatives, does not induce formation of NT. Higher amounts of Fc-CHO added to the dispersion do not increase significantly MWNT formation. Increasing the temperature reduces the amount of formation of MWNTs and shows the key role of ultrasound-induced cavitation energy. It is concluded that Fc-CHO first reduces the concentration of radical reactive species that slice graphene into small moieties, localizes itself at the edges of graphene, templates the rolling up of a sheet to form a nanoscroll, where it remains trapped, and finally accepts and donates unpaired electron to the graphene edges and converts the less stable scroll into a MWNT. This new methodology matches the long held notion that CNTs are rolled up graphene layers. The proposed mechanism is general and will lead to control the production of carbon nanostructures by simple ultrasonication treatments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000307487200034	Publication Date	2012-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	56	Open Access
	Notes	This work was supported by the University of Trieste, the Italian Ministry of Education MIUR (cofin Prot. 20085M27SS), the European Union through the ERC grant No. 246791 – COUNTATOMS, the grant agreement for an Integrated Infrastructure Initiative N. 262348 ESMI, and the “Graphene-based electronics” research program of the Foundation for Fundamental Research on Matter (FOM).			Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:101109			Serial	3003
Permanent link to this record



	Author	Ati, M.; Sathiya, M.; Boulineau, S.; Reynaud, M.; Abakumov, A.; Rousse, G.; Melot, B.; Van Tendeloo, G.; Tarascon, J.-M.
	Title	Understanding and promoting the rapid preparation of the triplite-phase of LiFeSO₄F for use as a large-potential Fe cathode			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	44	Pages	18380-18387
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The development of new electrode materials, which are composed of Earth-abundant elements and that can be made via eco-efficient processes, is becoming absolutely necessary for reasons of sustainable production. The 3.9 V triplite-phase of LiFeSO4F, compared to the 3.6 V tavorite-phase, could satisfy this requirement provided the currently complex synthetic pathway can be simplified. Here, we present our work aiming at better understanding the reaction mechanism that govern its formation as a way to optimize its preparation. We first demonstrate, using complementary X-ray diffraction and transmission electron microscopy studies, that triplite-LiFeSO4F can nucleate from tavorite-LiFeSO4F via a reconstructive process whose kinetics are significantly influenced by moisture and particle morphology. Perhaps the most spectacular finding is that it is possible to prepare electrochemically active triplite-LiFeSO4F from anhydrous precursors using either reactive spark plasma sintering (SPS) synthesis in a mere 20 min at 320 degrees C or room temperature ball milling for 3 h. These new pathways appear to be strongly driven by the easy formation of a disordered phase with higher entropy, as both techniques trigger disorder via rapid annealing steps or defect creation. Although a huge number of phases adopts the tavorite structure-type, this new finding offers both a potential way to prepare new compositions in the triplite structure and a wealth of opportunities for the synthesis of new materials which could benefit many domains beyond energy storage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000310720900041	Publication Date	2012-10-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	36	Open Access
	Notes				Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:105147			Serial	3802
Permanent link to this record



	Author	Ustarroz, J.; Hammons, J.A.; Altantzis, T.; Hubin, A.; Bals, S.; Terryn, H.
	Title	A generalized electrochemical aggregative growth mechanism			Type	A1 Journal article
	Year	2013	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	135	Issue	31	Pages	11550-11561
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The early stages of nanocrystal nucleation and growth are still an active field of research and remain unrevealed. In this work, by the combination of aberration-corrected transmission electron microscopy (TEM) and electrochemical characterization of the electrodeposition of different metals, we provide a complete reformulation of the VolmerWeber 3D island growth mechanism, which has always been accepted to explain the early stages of metal electrodeposition and thin-film growth on low-energy substrates. We have developed a Generalized Electrochemical Aggregative Growth Mechanism which mimics the atomistic processes during the early stages of thin-film growth, by incorporating nanoclusters as building blocks. We discuss the influence of new processes such as nanocluster self-limiting growth, surface diffusion, aggregation, and coalescence on the growth mechanism and morphology of the resulting nanostructures. Self-limiting growth mechanisms hinder nanocluster growth and favor coalescence driven growth. The size of the primary nanoclusters is independent of the applied potential and deposition time. The balance between nucleation, nanocluster surface diffusion, and coalescence depends on the material and the overpotential, and influences strongly the morphology of the deposits. A small extent of coalescence leads to ultraporous dendritic structures, large surface coverage, and small particle size. Contrarily, full recrystallization leads to larger hemispherical monocrystalline islands and smaller particle density. The mechanism we propose represents a scientific breakthrough from the fundamental point of view and indicates that achieving the right balance between nucleation, self-limiting growth, cluster surface diffusion, and coalescence is essential and opens new, exciting possibilities to build up enhanced supported nanostructures using nanoclusters as building blocks.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000323019400034	Publication Date	2013-06-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	124	Open Access
	Notes	Fow; Hercules			Approved	Most recent IF: 13.858; 2013 IF: 11.444
	Call Number	UA @ lucian @ c:irua:109453			Serial	1323
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	Author	Subban, C.V.; Ati, M.; Rousse, G.; Abakumov, A.M.; Van Tendeloo, G.; Janot, R.; Tarascon, J.-M.
	Title	Preparation, structure, and electrochemistry of layered polyanionic hydroxysulfates : LiMSO₄OH (M = Fe, Co, Mn) electrodes for Li-Ion batteries			Type	A1 Journal article
	Year	2013	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	135	Issue	9	Pages	3653-3661
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The Li-ion rechargeable battery, due to its high energy density, has driven remarkable advances in portable electronics. Moving toward more sustainable electrodes could make this technology even more attractive to large-volume applications. We present here a new family of 3d-metal hydroxysulfates of general formula LiMSO4OH (M = Fe, Co, and Mn) among which (i) LiFeSO4OH reversibly releases 0.7 Li+ at an average potential of 3.6 V vs Li+/Li-0, slightly higher than the potential of currently lauded LiFePO4 (3.45 V) electrode material, and (ii) LiCoSO4OH shows a redox activity at 4.7 V vs Li+/Li-0. Besides, these compounds can be easily made at temperatures near 200 degrees C via a synthesis process that enlists a new intermediate phase of composition M-3(SO4)(2)(OH)(2) (M = Fe, Co, Mn, and Ni), related to the mineral caminite. Structurally, we found that LiFeSO4OH is a layered phase unlike the previously reported 3.2 V tavorite LiFeSO4OH. This work should provide an impetus to experimentalists for designing better electrolytes to fully tap the capacity of high-voltage Co-based hydroxysulfates, and to theorists for providing a means to predict the electrochemical redox activity of two polymorphs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000315936700056	Publication Date	2013-02-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	53	Open Access
	Notes				Approved	Most recent IF: 13.858; 2013 IF: 11.444
	Call Number	UA @ lucian @ c:irua:108283			Serial	2708
Permanent link to this record



	Author	Sun, M.; Rousse, G.; Abakumov, A.M.; Van Tendeloo, G.; Sougrati, M.-T.; Courty, M.; Doublet, M.-L.; Tarascon, J.-M.
	Title	An oxysulfate Fe₂O(SO₄)₂ electrode for sustainable Li-based batteries			Type	A1 Journal article
	Year	2014	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	136	Issue	36	Pages	12658-12666
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	High-performing Fe-based electrodes for Li-based batteries are eagerly pursued because of the abundance and environmental benignity of iron, with especially great interest in polyanionic compounds because of their flexibility in tuning the Fe3+/Fe2+ redox potential. We report herein the synthesis and structure of a new Fe-based oxysulfate phase, Fe2O(SO4)(2), made at low temperature from abundant elements, which electrochemically reacts with nearly 1.6 Li atoms at an average voltage of 3.0 V versus Li+/Li, leading to a sustained reversible capacity of similar to 125 mAh/g. The Li insertiondeinsertion process, the first ever reported in any oxysulfate, entails complex phase transformations associated with the position of iron within the FeO6 octahedra. This finding opens a new path worth exploring in the quest for new positive electrode materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000341544600029	Publication Date	2014-08-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 13.858; 2014 IF: 12.113
	Call Number	UA @ lucian @ c:irua:119906			Serial	96
Permanent link to this record



	Author	Zaikina, J.V.; Batuk, M.; Abakumov, A.M.; Navrotsky, A.; Kauziarich, S.M.
	Title	Facile synthesis of Ba_1-xK_xFe₂As₂ superconductors via hydride route			Type	A1 Journal article
	Year	2014	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	136	Issue	48	Pages	16932-16939
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We have developed a fast, easy, and scalable synthesis method for Ba1xKxFe2As2 (0 ≤ x ≤ 1) superconductors using hydrides BaH2 and KH as a source of barium and potassium metals. Synthesis from hydrides provides better mixing and easier handling of the starting materials, consequently leading to faster reactions and/or lower synthesis temperatures. The reducing atmosphere provided by the evolved hydrogen facilitates preparation of oxygen-free powders. By a combination of methods we have shown that Ba1xKxFe2As2 obtained via hydride route has the same characteristics as when it is prepared by traditional solid-state synthesis. Refinement from synchrotron powder X-ray diffraction data confirms a linear dependence of unit cell parameters upon K content as well as the tetragonal to orthorhombic transition at low temperatures for compositions with x < 0.2. Magnetic measurements revealed dome-like dependence of superconducting transition temperature Tc upon K content with a maximum of 38 K for x close to 0.4. Electron diffraction and high-resolution high-angle annular dark-field scanning transmission electron microscopy indicates an absence of Ba/K ordering, while local inhomogeneity in the Ba/K distribution takes place at a scale of several angstroms along [110] crystallographic direction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000345883900040	Publication Date	2014-11-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 13.858; 2014 IF: 12.113
	Call Number	UA @ lucian @ c:irua:121331			Serial	1169
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	Author	McCalla, E.; Sougrati, M.T.; Rousse, G.; Berg, E.J.; Abakumov, A.; Recham, N.; Ramesha, K.; Sathiya, M.; Dominko, R.; Van Tendeloo, G.; Novák, P.; Tarascon, J.M.;
	Title	Understanding the roles of anionic redox and oxygen release during electrochemical cycling of lithium-rich layered Li₄FeSbO₆			Type	A1 Journal article
	Year	2015	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	137	Issue	137	Pages	4804-4814
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Li-rich oxides continue to be of immense interest as potential next generation Li-ion battery positive electrodes, and yet the role of oxygen during cycling is still poorly understood. Here, the complex electrochemical behavior of Li4FeSbO6 materials is studied thoroughly with a variety of methods. Herein, we show that oxygen release occurs at a distinct voltage plateau from the peroxo/superoxo formation making this material ideal for revealing new aspects of oxygen redox processes in Li-rich oxides. Moreover, we directly demonstrate the limited reversibility of the oxygenated species (O-2(n-); n = 1, 2, 3) for the first time. We also find that during charge to 4.2 V iron is oxidized from +3 to an unusual +4 state with the concomitant formation of oxygenated species. Upon further charge to 5.0 V, an oxygen release process associated with the reduction of iron +4 to +3 is present, indicative of the reductive coupling mechanism between oxygen and metals previously reported. Thus, in full state of charge, lithium removal is fully compensated by oxygen only, as the iron and antimony are both very close to their pristine states. Besides, this charging step results in complex phase transformations that are ultimately destructive to the crystallinity of the material. Such findings again demonstrate the vital importance of fully understanding the behavior of oxygen in such systems. The consequences of these new aspects of the electrochemical behavior of lithium-rich oxides are discussed in detail.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000353177100036	Publication Date	2015-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	86	Open Access
	Notes				Approved	Most recent IF: 13.858; 2015 IF: 12.113
	Call Number	c:irua:126019			Serial	3805
Permanent link to this record



	Author	Lopez-Garcia, C.; Canossa, S.; Hadermann, J.; Gorni, G.; Oropeza, F.E.; de la Pena O'Shea, V.A.; Iglesias, M.; Monge, M.A.; Gutierrez-Puebla, E.; Gandara, F.
	Title	Heterometallic molecular complexes act as messenger building units to encode desired metal-atom combinations to multivariate metal-organic frameworks			Type	A1 Journal article
	Year	2022	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	144	Issue	36	Pages	16262-16266
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A novel synthetic approach is described for the targeted preparation of multivariate metal-organic frameworks (MTV-MOFs) with specific combinations of metal elements. This methodology is based on the use of molecular complexes that already comprise desired metal-atom combinations, as building units for the MTV-MOF synthesis. These units are transformed into the MOF structural constituents through a ligand/linker exchange process that involves structural modifications while preserving their origina l l y encoded atomic combination. Thus, through the use of heterometalli c ring-shaped molecules combining gallium and nickel or cobalt, we have obtained MOFs with identical combinations of the metal elements, now incorporated in the rod-shaped secondary building unit, as confirmed with a combination of X-ray and electron diffraction, electron microscopy, and X-ray absorption spectroscopy techniques.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000841435900001	Publication Date	2022-08-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 15
	Call Number	UA @ admin @ c:irua:190023			Serial	7169
Permanent link to this record



	Author	Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A.
	Title	Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream			Type	A1 Journal article
	Year	2022	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	442	Issue		Pages	136268
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000797716700002	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	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	Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; This research was supported by 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 the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit			Approved	Most recent IF: 15.1
	Call Number	PLASMANT @ plasmant @c:irua:188286			Serial	7052
Permanent link to this record



	Author	Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A.
	Title	Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream			Type	A1 Journal article
	Year	2022	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	442	Issue		Pages	136268
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000797716700002	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	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	Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; This research was supported by 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 the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). 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. We also thank R. De Meyer, K. Leyssens and S. Defossé for performing the charcoal characterizations.			Approved	Most recent IF: 15.1
	Call Number	PLASMANT @ plasmant @c:irua:188286			Serial	7053
Permanent link to this record



	Author	Van Alphen, S.; Ahmadi Eshtehardi, H.; O'Modhrain, C.; Bogaerts, J.; Van Poyer, H.; Creel, J.; Delplancke, M.-P.; Snyders, R.; Bogaerts, A.
	Title	Effusion nozzle for energy-efficient NOx production in a rotating gliding arc plasma reactor			Type	A1 Journal article
	Year	2022	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	443	Issue		Pages	136529
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-based NOx production is of interest for sustainable N2 fixation, but more research is needed to improve its performance. One of the current limitations is recombination of NO back into N2 and O2 molecules immediately after the plasma reactor. Therefore, we developed a novel so-called “effusion nozzle”, to improve the performance of a rotating gliding arc plasma reactor for NOx production, but the same principle can also be applied to other plasma types. Experiments in a wide range of applied power, gas flow rates and N2/O2 ratios demonstrate an enhancement in NOx concentration by about 8%, and a reduction in energy cost by 22.5%. In absolute terms, we obtain NOx concentrations up to 5.9%, at an energy cost down to 2.1 MJ/mol, which are the best values reported to date in literature. In addition, we developed four complementary models to describe the gas flow, plasma temperature and plasma chemistry, aiming to reveal why the effusion nozzle yields better performance. Our simulations reveal that the effusion nozzle acts as very efficient heat sink, causing a fast drop in gas temperature when the gas molecules leave the plasma, hence limiting the recombination of NO back into N2 and O2. This yields an overall higher NOx concentration than without the effusion nozzle. This immediate quenching right at the end of the plasma makes our effusion nozzle superior to more conventional cooling options, like water cooling In addition, this higher NOx concentration can be obtained at a slightly lower power, because the effusion nozzle allows for the ignition and sustainment of the plasma at somewhat lower power. Hence, this also explains the lower energy cost. Overall, our experimental results and detailed modeling analysis will be useful to improve plasma-based NOx production in other plasma reactors as well.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000800010600003	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	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 research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), 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 through long-term structural funding (Methusalem). 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: 15.1
	Call Number	PLASMANT @ plasmant @c:irua:188283			Serial	7057
Permanent link to this record



	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000830813300004	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	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
Permanent link to this record



	Author	Lang, X.; Ouyang, Y.; Vandewalle, L.A.; Goshayeshi, B.; Chen, S.; Madanikashani, S.; Perreault, P.; Van Geem, K.M.; van Geem, K.M.
	Title	Gas-solid hydrodynamics in a stator-rotor vortex chamber reactor			Type	A1 Journal article
	Year	2022	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	446	Issue	5	Pages	137323-12
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The gas-solid vortex reactor (GSVR) has enormous process intensification potential. However the huge gas consumption can be a serious disadvantage for the GSVR in some applications such as fast pyrolysis. In this work, we demonstrate a recent novel design, where a stator-rotor vortex chamber (STARVOC) is driven by the fluid's kinetic energy, to decouple the solids bed rotation and gas. Gas-solid fluidization by using air and monosized aluminum balls was performed to investigate the hydrodynamics. A constructed fluidization flow regime map for a fixed solids loading of 100 g shows that the bed can only be fluidized for a rotation speed between 200 and 400 RPM. Below 200 RPM, particles settle down on the bottom plate and cannot form a stable bed due to inertia and friction. Above 400 RPM, the bed cannot be fluidized with superficial velocities up to 1.8 m/s (air flow rate of 90 Nm(3)/h). The bed thickness shows some non-uniformities, being smaller at the top of the bed than at the bottom counterpart. However by increasing the air flow rate or rotation speed the axial nonuniformity can be resolved. The bed pressure drop first increases with increasing gas flow rate and then levels off, showing similar characteristics as conventional fluidized beds. Theoretical pressure drops calculated from mathematical models such as Kao et al. model agree well with experimental measurements. Particle velocity discrepancies between the top and bottom particles reveal that the impact of gravity cannot be completely neglected. Design guidelines and possible applications for further development of STARVOC concept are proposed based on fundamental data provided in this work.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000833418100006	Publication Date	2022-06-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 15.1
	Call Number	UA @ admin @ c:irua:189283			Serial	7167
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	Author	Brienza, F.; Van Aelst, K.; Devred, F.; Magnin, D.; Tschulkow, M.; Nimmegeers, P.; Van Passel, S.; Sels, B.F.; Gerin, P.; Debecker, D.P.; Cybulska, I.
	Title	Unleashing lignin potential through the dithionite-assisted organosolv fractionation of lignocellulosic biomass			Type	A1 Journal article
	Year	2022	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	450	Issue	3	Pages	138179-14
	Keywords	A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
	Abstract	The development of biomass pretreatment approaches that, next to (hemi)cellulose valorization, aim at the conversion of lignin to chemicals is essential for the long-term success of a biorefinery. Herein, we discuss a dithionite-assisted organosolv fractionation (DAOF) of lignocellulose in n-butanol and water to produce cellulosic pulp and mono-/oligo-aromatics. The study frames the technicalities of this biorefinery process and relates them to the features of the obtained product streams. We comprehensively identify and quantify all products of interest: solid pulp (acid hydrolysis-HPLC, ATR-FTIR, XRD, SEM, enzymatic hydrolysis-HPLC), lignin derivatives (GPC, GC-MS/FID, 1H-13C HSQC NMR, ICP-AES), and carbohydrate derivatives (HPLC). These results were used for inspecting the economic feasibility of DAOF. In the best process configuration, a high yield of monophenolics was reached (~20%, based on acid insoluble lignin in birch sawdust). Various other lignocellulosic feedstocks were also explored, showing that DAOF is particularly effective on hardwood and herbaceous biomass. Overall, this study demonstrates that DAOF is a viable fractionation method for the sustainable upgrading of lignocellulosic biomass.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000888204900005	Publication Date	2022-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 15.1
	Call Number	UA @ admin @ c:irua:189322			Serial	7373
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	Author	Zhou, R.; Zhou, R.; Xian, Y.; Fang, Z.; Lu, X.; Bazaka, K.; Bogaerts, A.; Ostrikov, K.(K.)
	Title	Plasma-enabled catalyst-free conversion of ethanol to hydrogen gas and carbon dots near room temperature			Type	A1 Journal article
	Year	2020	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	382	Issue	382	Pages	122745
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Selective conversion of bio-renewable ethanol under mild conditions especially at room temperature remains a major challenge for sustainable production of hydrogen and valuable carbon-based materials. In this study, adaptive non-thermal plasma is applied to deliver pulsed energy to rapidly and selectively reform ethanol in the absence of a catalyst. Importantly, the carbon atoms in ethanol that would otherwise be released into the environment in the form of CO or CO2 are effectively captured in the form of carbon dots (CDs). Three modes of non-thermal spark plasma discharges, i.e. single spark mode (SSM), multiple spark mode (MSM) and gliding spark mode (GSM), provide additional flexibility in ethanol reforming by controlling the processes of energy transfer and distribution, thereby affecting the flow rate, gas content, and energy consumption in H-2 production. A favourable combination of low temperature (< 40 degrees C), attractive conversion rate (gas flow rate of similar to 120 mL/min), high hydrogen yield (H-2 content > 90%), low energy consumption (similar to 0.96 kWh/m(3) H-2) and the effective generation of photoluminescent CDs (which are applicable for bioimaging or biolabelling) in the MSM indicate that the proposed strategy may offer a new carbon-negative avenue for comprehensive utilization of alcohols and mitigating the increasingly severe energy and environmental issues.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000503381200200	Publication Date	2019-09-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited	20	Open Access
	Notes	; ;			Approved	Most recent IF: 15.1; 2020 IF: 6.216
	Call Number	UA @ admin @ c:irua:165648			Serial	6318
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	Author	Andersen, Ja.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad.
	Title	Plasma-catalytic dry reforming of methane: Screening of catalytic materials in a coaxial packed-bed DBD reactor			Type	A1 Journal article
	Year	2020	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	397	Issue		Pages	125519
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The combination of catalysis with non-thermal plasma is a promising alternative to thermal catalysis. A dielectric-barrier discharge reactor was used to study plasma-catalytic dry reforming of methane at ambient pressure and temperature and a ﬁxed plasma power of 45 W. The eﬀect of diﬀerent catalytic packing materials was evaluated in terms of conversion, product selectivity, and energy eﬃciency. The conversion of CO2 (~22%) and CH4 (~33%) were found to be similar in plasma-only and when introducing packing materials in plasma. The main reason is the shorter residence time of the gas due to packing geometry, when compared at identical ﬂow rates. H2, CO, C2-C4 hydrocarbons, and oxygenates were identiﬁed in the product gas. High selectivity towards H2 and CO were found for all catalysts and plasma-only, with a H2/CO molar ratio of ~0.9. The lowest syngas selectivity was obtained with Cu/Al2O3 (~66%), which instead, had the highest alcohol selectivity (~3.6%).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000542296100011	Publication Date	2020-05-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access
	Notes	Department of Chemical and Biochemical Engineering, Technical University of Denmark; We thank Haldor Topsoe A/S for providing all the catalytic materials used and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project.			Approved	Most recent IF: 15.1; 2020 IF: 6.216
	Call Number	PLASMANT @ plasmant @c:irua:170613			Serial	6406
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	Author	Ma, Z.; Perreault, P.; Pelegrin, D.C.; Boffito, D.C.; Patience, G.S.
	Title	Thermodynamically unconstrained forced concentration cycling of methane catalytic partial oxidation over CeO₂FeCralloy catalysts			Type	A1 Journal article
	Year	2020	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	380	Issue		Pages	122470-11
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Converting waste associated natural gas from oil fields is uneconomic with current gas-to-liquid technology. Micro Gas-to-Liquids technology ( GtL) combines process intensification and numbering up economics to reduce capital costs to convert flared and vented natural gas to value-added synthetic fuel: Milli-second contact times in the catalytic partial oxidation of methane (CPOX) integrated with a tandem Fischer-Tropsch (FT) step meets the economic constraints together with remote process control. FeCralloy knitted fibres with high thermal conductivity and low pressure drop, resist thermal and mechanical stresses in the high pressure CPOX step. The FeCralloy catalysts are free of pre-reduction treatments. We deposited Pt and/or CeO2 over the fibre surface via solution combustion synthesis. Methane conversion was higher at ambient pressure compared to 2 MPa while the Pt/CeO2 FeCralloy was relatively inert from 0.1 MPa to 2 MPa. However, both catalysts demonstrated high activity in quasi-chemical looping partial oxidation of methane: during the reduction step while feeding methane, an on-line mass spectrometer only detected H2 while in the oxidation step it detected predominantly CO. Kinetic modeling of the oxidation-reduction cycles suggests that the reaction follows a direct mechanism to produce CO and H2 rather than an indirect mechanism that first produces CO2 and H2O followed by reforming.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2019-08-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record
	Impact Factor	15.1	Times cited		Open Access
	Notes				Approved	Most recent IF: 15.1; 2020 IF: 6.216
	Call Number	UA @ admin @ c:irua:162119			Serial	8665
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	Author	Wang, J.; Zhang, K.; Bogaerts, A.; Meynen, V.
	Title	3D porous catalysts for plasma-catalytic dry reforming of methane : how does the pore size affect the plasma-catalytic performance?			Type	A1 Journal article
	Year	2023	Publication	Chemical engineering journal	Abbreviated Journal
	Volume	464	Issue		Pages	142574-12
	Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The effect of pore size on plasma catalysis is crucial but still unclear. Studies have shown plasma cannot enter micropores and mesopores, so catalysts for traditional thermocatalysis may not fit plasma catalysis. Here, 3D porous Cu and CuO with different pore sizes were prepared using uniform silica particles (10–2000 nm) as templates, and compared in plasma-catalytic dry reforming. In most cases, the smaller the pore size, the higher the conversion of CH4 and CO2. Large pores reachable by more electrons did not improve the reaction efficiency. We attribute this to the small surface area and large crystallite size, as indicated by N2-sorption, mercury intrusion and XRD. While the smaller pores might not be reachable by electrons, due to the sheath formed in front of them, as predicted by modeling, they can still be reached by radicals formed in the plasma, and ions can even be attracted into these pores. An exception are the samples synthesized from 1 μm silica, which show better performance. We believe this is due to the electric field enhancement for pore sizes close to the Debye length. The performances of CuO and Cu with different pore sizes can provide references for future research on oxide supports and metal components of plasma catalysts.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000966076400001	Publication Date	2023-03-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 15.1; 2023 IF: 6.216
	Call Number	UA @ admin @ c:irua:194862			Serial	7262
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