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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.
	Address
	Corporate Author				Thesis
	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	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
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	Author	Prituzhalov, V.A.; Ardashnikova, E.I.; Vinogradov, A.A.; Dolgikh, V.A.; Videau, J.-J.; Fargin, E.; Abakumov, A.M.; Tarakina, N.V.; Van Tendeloo, G.
	Title	New anion-conducting solid solutions Bi_1-xTe_x(O,F)_2+\delta (x > 0.5) and glassceramic material on their base			Type	A1 Journal article
	Year	2011	Publication	Journal of fluorine chemistry	Abbreviated Journal	J Fluorine Chem
	Volume	132	Issue	12	Pages	1110-1116
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The anion-excess fluorite-like solid solutions with general composition Bi1−xTex(O,F)2+δ (x > 0.5) have been synthesized by a solid state reaction of TeO2, BiF3 and Bi2O3 at 873 K with following quenching. The homogeneity areas and polymorphism of the I ↔ IV Bi1−xTex(O,F)2+δ phases were investigated. The crystal structure of the low temperature IV-Bi1−xTex(O,F)2+δ phase has been solved using electron diffraction and X-ray powder diffraction (a = 11.53051(9) Å, S.G. Ia-3, RI = 0.046, RP = 0.041). Glass formation area in the Bi2O3BiF3TeO2 (10% TiO2) system was investigated. IVBi1−xTex(O,F)2+δ phase starts to crystallize at short-time (0.53 h) annealing of oxyfluoride glasses at temperatures above Tg (600615 K). The ionic conductivity of the crystalline Bi1−xTex(O,F)2+δ phase and corresponding glass-ceramics was investigated. Activation energy of conductivity Ea = 0.41(2) eV for the IV-Bi1−xTex(O,F)2+δ crystalline samples and Ea = 0.73 eV for the glass-ceramic samples were obtained. Investigation of the oxyfluoride samples with a constant cation ratio demonstrates essential influence of excess fluorine anions on the ionic conductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000296936300011	Publication Date	2011-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-1139;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.101	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.101; 2011 IF: 2.033
	Call Number	UA @ lucian @ c:irua:93687			Serial	2305
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	Author	Lisiecki, I.; Turner, S.; Bals, S.; Pileni, M.P.; Van Tendeloo, G.
	Title	The remarkable and intriguing resistance to oxidation of 2D ordered hcp Co nanocrystals: a new intrinsic property			Type	A1 Journal article
	Year	2009	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	21	Issue	12	Pages	2335-2338
	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	000267049200001	Publication Date	2009-05-14
	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	28	Open Access
	Notes	Iap-Vi; Esteem 026019			Approved	Most recent IF: 9.466; 2009 IF: 5.368
	Call Number	UA @ lucian @ c:irua:77887			Serial	2867
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	Author	Shpanchenko, R.V.; Panin, R.V.; Hadermann, J.; Bougerol, C.; Takayama-Muromachi, E.; Antipov, E.V.
	Title	Synthesis and structure investigation of the Pb₃V(PO₄)₃ eulytite			Type	A1 Journal article
	Year	2005	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	178	Issue	12	Pages	3715-3721
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000234442100016	Publication Date	2005-11-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	17	Open Access
	Notes	Rfbr; Icdd; Iap V-1			Approved	Most recent IF: 2.299; 2005 IF: 1.725
	Call Number	UA @ lucian @ c:irua:55029			Serial	3441
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	Author	Novitskaya, M.; Makhnach, L.; Ivashkevich, L.; Pankov, V.; Klein, H.; Regeau, A.; David, J.; Gemmi, M.; Hadermann, J.; Strobel, P.
	Title	Synthesis, crystal structure and physico-chemical properties of the new quaternary oxide Sr₅BiNi₂O_9.6			Type	A1 Journal article
	Year	2011	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	184	Issue	12	Pages	3262-3268
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A new black quaternary oxide Sr5BiNi2O9.6 was synthesized by solid state reaction at 1200 °C. Its structure was solved by electron crystallography and X-ray powder refinement, yielding a tetragonal structure with space group I4/mmm, a=5.3637 (2) Å, c=17.5541(5) Å, Z=4. The structure can be described as a stacking of (Bi,Sr)O rocksalt slabs and SrNiO3−δ perovskite slabs. The initial nickel valence is close to +3.1. Thermogravimetry and high-temperature oxygen coulometry showed that this compound has variable oxygen content as a function of temperature and oxygen pressure, and ultimately decomposes when heated in low oxygen pressure above 800 °C. It is a metallic conductor with n-type conduction. Its thermoelectric power was determined and found to be −20 and −38 μV/K at 300 and 650 °C, respectively. Magnetic measurements confirm the nickel valence close to +3 and show evidence of magnetic ordering at 20 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000297662500021	Publication Date	2011-10-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 2.299; 2011 IF: 2.159
	Call Number	UA @ lucian @ c:irua:94016			Serial	3451
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	Author	Korneychik, O.E.; Batuk, M.; Abakumov, A.M.; Hadermann, J.; Rozova, M.G.; Sheptyakov, D.V.; Pokholok, K.V.; Filimonov, D.S.; Antipov, E.V.
	Title	Pb_2.85Ba_2.15Fe₄SnO₁₃ : a new member of the A_nB_nO_3n-2 anion-deficient perovskite-based homologous series			Type	A1 Journal article
	Year	2011	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	184	Issue	12	Pages	3150-3157
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Pb2.85Ba2.15Fe4SnO13, a new n=5 member of the anion-deficient perovskite based AnBnO3n−2 (A=Pb, Ba, B=Fe, Sn) homologous series, was synthesized by the solid state method. The crystal structure of Pb2.85Ba2.15Fe4SnO13 was investigated using a combination of neutron powder diffraction, electron diffraction, high angle annular dark field scanning transmission electron microscopy and Mössbauer spectroscopy. It crystallizes in the Ammm space group with unit cell parameters a=5.7990(1) Å, b=4.04293(7) Å and c=26.9561(5) Å. The Pb2.85Ba2.15Fe4SnO13 structure consists of quasi two-dimensional perovskite blocks separated by 1/2[110](1̄01)p crystallographic shear (CS) planes. The corner-sharing FeO6 octahedra at the CS planes are transformed into edge-sharing FeO5 distorted tetragonal pyramids. The octahedral positions in the perovskite blocks between the CS planes are jointly taken up by Fe and Sn, with a preference of Sn towards the position at the center of the perovskite block. The chains of FeO5 pyramids and (Fe,Sn)O6 octahedra of the perovskite blocks delimit six-sided tunnels at the CS planes occupied by double chains of Pb atoms. The compound is antiferromagnetically ordered below TN=368±15 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000297662500003	Publication Date	2011-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 2.299; 2011 IF: 2.159
	Call Number	UA @ lucian @ c:irua:94013			Serial	3550
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	Author	Kovba, M.L.; Skolis, Y.Y.; Abakumov, A.M.; Hadermann, J.; Sukhushina, I.S.
	Title	The synthesis and thermodynamic properties of strontium fluoromanganite Sr_2.5Mn₆O_12.5-\deltaF₂			Type	A1 Journal article
	Year	2010	Publication	Russian journal of physical chemistry A	Abbreviated Journal	Russ J Phys Chem A+
	Volume	84	Issue	12	Pages	2033-2038
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The existence of the [SrF(0.8)O(0.1)](2.5)[Mn(6)O(12)] = Sr(2.5)Mn(6)O(12.5 – delta)F(2) compound was established in the SrO-Mn(2)O(3)-SrF(2) system at 900A degrees C and p(O(2)) = 1 atm. The crystal structure of strontium fluoromanganite was determined from the X-ray powder diffraction data, electron diffraction, and high-resolution electron microscopy. It can be described in the monoclynic system with four Miller hklm indices: hklm: H = h a* + k b* + l c (1) () + m q (1), q (1), q (1) = c (2) () = gamma c (1) (*) , gamma a parts per thousand 0.632, a a parts per thousand a a parts per thousand 9.72 , b a parts per thousand 9.55 , c (1) a parts per thousand 2.84 , c (2) a parts per thousand 4.49 , monoclinic angle gamma a parts per thousand 95.6A degrees. The electromotive force method with a solid fluorine ion electrolyte was used to refine the composition of fluoromanganite and determine the thermodynamic functions of its formation from phases neighboring in the phase diagram (SrMn(3)O(6), Mn(2)O(3), SrF(2), and oxygen), Delta GA degrees, kJ/mol = -(111.7 +/- 1.9) + (89.5 +/- 1.5) x 10(-3) T.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000284775000004	Publication Date	2011-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0036-0244;1531-863X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.581	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 0.581; 2010 IF: 0.503
	Call Number	UA @ lucian @ c:irua:99190			Serial	3601
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	Author	Jacquet, Q.; Perez, A.; Batuk, D.; Van Tendeloo, G.; Rousse, G.; Tarascon, J.-M.
	Title	The Li3RuyNb1-yO4 (0 ≤y≤ 1) System: Structural Diversity and Li Insertion and Extraction Capabilities			Type	A1 Journal article
	Year	2017	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	29	Issue	12	Pages	5331-5343
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Searching for novel high-capacity electrode materials combining cationic and anionic redox processes is an ever-growing activity within the field of Li-ion batteries. In this respect, we report on the exploration of the Li3RuyNb1-yO4 (O <= y <= 1) system with an O/M ratio of 4 to maximize the number of oxygen lone pairs, responsible for the anionic redox. We show that this system presents a very rich crystal chemistry with the existence of four structural types, which derive from the rocksalt structure but differ in their cationic arrangement, creating either zigzag, helical, jagged chains or clusters. From an electrochemical standpoint, these compounds are active on reduction via a classical cationic insertion process. The oxidation process is more complex, because of the instability of the delithiated phase. Our results promote the use of the rich Li3MO4 family as a viable platform for a better understanding of the relationships between structure and anionic redox activity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000404493100036	Publication Date	2017-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	17	Open Access	Not_Open_Access
	Notes	The authors thank Paul Pearce, Alexis Grimaud, Matthieu Saubanere, and Marie-Liesse Doublet for fruitful discussions, Vivian Nassif for her help in neutron diffraction experiment at the D1B diffractometer at ILL, and Dominique Foix for XPS analysis. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Q.J. thanks the ANR “Deli-Redox” for Ph.D. funding. J.-M.T. and D.B. acknowledge funding from the European Research Council (ERC) (FP/2014)/ERC Grant -Project 670116-ARPEMA.			Approved	Most recent IF: 9.466
	Call Number	EMAT @ emat @c:irua:147506			Serial	4776
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	Author	Tang, Y.; Hunter, E.C.; Battle, P.D.; Hendrickx, M.; Hadermann, J.; Cadogan, J.M.
	Title	Ferrimagnetism as a consequence of unusual cation ordering in the Perovskite SrLa₂FeCoSbO₉			Type	A1 Journal article
	Year	2018	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	57	Issue	12	Pages	7438-7445
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A polycrystalline sample of SrLa2FeCoSbO9 has been prepared in a solid-state reaction and studied by a combination of electron microscopy, magnetometry, Mossbauer spectroscopy, X-ray diffraction, and neutron diffraction. The compound adopts a monoclinic (space group P2(1)/n; a = 5.6218(6), b = 5.6221(6), c = 7.9440(8) angstrom, beta = 90.050(7)degrees at 300 K) perovskite-like crystal structure with two crystallographically distinct six-coordinate sites. One of these sites is occupied by 2/3 Co-2(+),1/3 Fe3+ and the other by 2/3 Sb5+, 1/3 Fe3+. This pattern of cation ordering results in a transition to a ferrimagnetic phase at 215 K. The magnetic moments on nearest-neighbor, six-coordinate cations align in an antiparallel manner, and the presence of diamagnetic Sb5+ on only one of the two sites results in a nonzero remanent magnetization of similar to 1 mu(B) per formula unit at 5 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000436023800073	Publication Date	2018-05-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	6	Open Access	Not_Open_Access
	Notes	; PDB, ECH, and JH acknowledge support from EPSRC under grant EP/M0189954/1. We would like to thank the STFC for the award of beamtime at the ISIS Neutron and Muon Source (RB 1610100), and we thank Dr. I. da Silva for the assistance provided. We also thank Dr. R Paria Sena for help with the HAADF-STEM and STEM-EDX experiments. ;			Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:152485			Serial	5103
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	Author	Florea, A.; Schram, J.; De Jong, M.; Eliaerts, J.; Van Durme, F.; Kaur, B.; Samyn, N.; De Wael, K.
	Title	Electrochemical strategies for adulterated heroin samples			Type	A1 Journal article
	Year	2019	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	91	Issue	12	Pages	7920-7928
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Electrochemical strategies to selectively detect heroin in street samples without the use of complicated electrode modifications were developed for the first time. For this purpose, heroin, mixing agents (adulterants, cutting agent, and impurities), and their binary mixtures were subjected to square wave voltammetry measurements at bare graphite electrodes at pH 7.0 and pH 12.0, in order to elucidate the unique electrochemical fingerprint of heroin and mixing agents as well as possible interferences or reciprocal influences. Adjusting the pH from pH 7.0 to pH 12.0 allowed a more accurate detection of heroin in the presence of most common mixing agents. Furthermore, the benefit of introducing a preconditioning step prior to running square wave voltammetry on the electrochemical fingerprint enrichment was explored. Mixtures of heroin with other drugs (cocaine, 3,4-methylenedioxymethamphetamine, and morphine) were also tested to explore the possibility of their discrimination and simultaneous detection. The feasibility of the proposed electrochemical strategies was tested on realistic heroin street samples from forensic cases, showing promising results for fast, on-site detection tools of drugs of abuse.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472682000056	Publication Date	2019-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700; 5206-882x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	2	Open Access
	Notes	; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223 Narcoreader. The authors also acknowledge IOF (UAntwerp) and Belspo for financial support. ;			Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:160061			Serial	5596
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	Author	Vanmeert, F.; van der Snickt, G.; Janssens, K.
	Title	Plumbonacrite identified by X-ray powder diffraction tomography as a missing link during degradation of red lead in a Van Gogh painting			Type	A1 Journal article
	Year	2015	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	54	Issue	12	Pages	3607-3610
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Red lead, a semiconductor pigment used by artists since antiquity, is known to undergo several discoloration phenomena. These transformations are either described as darkening of the pigment caused by the formation of either plattnerite (β-PbO2) or galena (PbS) or as whitening by which red lead is converted into anglesite (PbSO4) or (hydro)cerussite (2 PbCO3⋅Pb(OH)2; PbCO3). X-ray powder diffraction tomography, a powerful analytical method that allows visualization of the internal distribution of different crystalline compounds in complex samples, was used to investigate a microscopic paint sample from a Van Gogh painting. A very rare lead mineral, plumbonacrite (3 PbCO3⋅ Pb(OH)2⋅PbO), was revealed to be present. This is the first reported occurrence of this compound in a painting dating from before the mid 20th century. It constitutes the missing link between on the one hand the photoinduced reduction of red lead and on the other hand (hydro)cerussite, and thus sheds new light on the whitening of red lead.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000351178300008	Publication Date	2015-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851; 0570-0833	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited	24	Open Access
	Notes	; The authors acknowledge L. Van der Loeff and M. Leeuwestein (Kroller-Muller Museum) for providing the paint sample. We thank Dr. J. Jaroszewicz (WUT) for performing the CT measurements. This research was carried out at the light source PETRA III at DESY, a member of the Helmholtz Association (HGF). We thank Dr. G. Falkenberg and the members of his team for their assistance in using beam line P06. We acknowledge financial support from the University of Antwerp GOA projects “XANES meets EELS” and “SOLARPaint”, as well as from BELSPO (Brussels) Project S2-ART and FWO (Brussels) project “ESRF-Dubble”. ;			Approved	Most recent IF: 11.994; 2015 IF: 11.261
	Call Number	UA @ admin @ c:irua:124620			Serial	5774
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	Author	Dong, Y.; Chen, S.-Y.; Lu, Y.; Xiao, Y.-X.; Hu, J.; Wu, S.-M.; Deng, Z.; Tian, G.; Chang, G.-G.; Li, J.; Lenaerts, S.; Janiak, C.; Yang, X.-Y.; Su, B.-L.
	Title	Hierarchical MoS₂@TiO₂ heterojunctions for enhanced photocatalytic performance and electrocatalytic hydrogen evolution			Type	A1 Journal article
	Year	2018	Publication	Chemistry: an Asian journal	Abbreviated Journal	Chem-Asian J
	Volume	13	Issue	12	Pages	1609-1615
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Hierarchical MoS2@TiO2 heterojunctions were synthesized through a one-step hydrothermal method by using protonic titanate nanosheets as the precursor. The TiO2 nanosheets prevent the aggregation of MoS2 and promote the carrier transfer efficiency, and thus enhance the photocatalytic and electrocatalytic activity of the nanostructured MoS2. The obtained MoS2@TiO2 has significantly enhanced photocatalytic activity in the degradation of rhodamineB (over 5.2times compared with pure MoS2) and acetone (over 2.8times compared with pure MoS2). MoS2@TiO2 is also beneficial for electrocatalytic hydrogen evolution (26times compared with pure MoS2, based on the cathodic current density). This work offers a promising way to prevent the self-aggregation of MoS2 and provides a new insight for the design of heterojunctions for materials with lattice mismatches.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000435773300011	Publication Date	2018-04-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1861-4728; 1861-471x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.083	Times cited	22	Open Access
	Notes	; This work was supported by the National Key R&D Program of China (2017YFC1103800), PCSIRT (IRT15R52), NSFC (U1662134, U1663225, 51472190, 51611530672, 51503166, 21706199, 21711530705), ISTCP (2015DFE52870), HPNSF (2016CFA033, 2017CFB487), and SKLPPC (PPC2016007). ;			Approved	Most recent IF: 4.083
	Call Number	UA @ admin @ c:irua:151971			Serial	5956
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	Author	Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C.
	Title	Activation of CO₂on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	12	Pages	6747-6755
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we use density functional theory calculations to study the combined eﬀect of external electric ﬁelds, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases signiﬁcantly upon increasing the applied electric ﬁeld strength. In addition, rougher surfaces respond more eﬀectively to the presence of the external electric ﬁeld toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric ﬁeld eﬀect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric ﬁeld shows only a marginal eﬀect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the eﬀects of an external electric ﬁeld, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526396900030	Publication Date	2020-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access
	Notes	Bijzonder Onderzoeksfonds, 32249 ; The ﬁnancial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI.			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:168606			Serial	6361
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	Author	Demirkol, Ö.; Sevik, C.; Demiroğlu, I.
	Title	First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides			Type	A1 Journal article
	Year	2022	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	24	Issue	12	Pages	7430-7441
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766791000001	Publication Date	2022-02-23
	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	3.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.3
	Call Number	UA @ admin @ c:irua:187184			Serial	7164
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	Author	Huygh, S.; Neyts, E.C.
	Title	Adsorption of C and CH_x radicals on anatase (001) and the influence of oxygen vacancies			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	4908-4921
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000350840700052	Publication Date	2015-02-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:124909			Serial	63
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	Author	Quan Manh, P.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A.
	Title	Atomic layer deposition of Ruthenium on Ruthenium surfaces : a theoretical study			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	6592-6603
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomic, layer deposition,(ALD of ruthenium using two ruthenium precursors, i.e., Ru(C5H5)(2) (RuCp2) and Ru(C5H5)(C4H4N) (RuCpPy), is studied using density functional theory. By investigating the reaction mechanisms On bare ruthenium surfaces, i.e., (001), (101), and (100), and H-terminated surfaces, an atomistic insight in the Ru ALD is provided. The calculated results show that on the Ru surfaces both RuCp2 and RuCpPy an undergo dehydrogenation and ligand dissociation reactions. RuCpPy is more reactive than RuCp2. By forming a, strong, bond between N of Py and Ru of the surface, RuCpPy can easily chemisorb on the surfaces. The reactions of RuCp2,On the Surfaces are less favorable the adsorption is not strong enough This could be a,factor contributing to the higher growth-per-cycle of Ru using RuCpPy, as observed experimentally. By Studying, the adsorption on H-terminated Ru surfaces, We showed that H Can prevent the adsorption of the precursors, thus inhibiting the growth of Ru. Our calculations indicate that the H content on the surface can have an impact on the growth-per-cycle. Finally, our simulations also demonstrate large impacts of the surface structure on the reaction mechanisms. Of the three surfaces, the (100) surface, which is the less stable and has a zigzag surface structure, is also the most reactive one.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000351970800015	Publication Date	2015-03-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	10	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:125544			Serial	171
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	Author	Kato, T.; Neyts, E.C.; Abiko, Y.; Akama, T.; Hatakeyama, R.; Kaneko, T.
	Title	Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	11903-11908
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A method has been developed for damage-free cesium (Cs) encapsulation within single-walled carbon nanotubes (SWNTs) with fine position selectivity. Precise energy tuning of Cs-ion irradiation revealed that there is a clear energy window (2060 eV) for the efficient encapsulation of Cs through the hexagonal network of SWNT sidewalls without causing significant damage. This minimum energy threshold of Cs-ion encapsulation (∼20 eV) matches well with the value obtained by ab initio simulation (∼22 eV). Furthermore, position-selective Cs encapsulation was carried out, resulting in the successful formation of pn-junction SWNT thin films with excellent environmental stability.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000355495600072	Publication Date	2015-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:125928			Serial	1760
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	Author	De Bie, C.; van Dijk, J.; Bogaerts, A.
	Title	The Dominant Pathways for the Conversion of Methane into Oxygenates and Syngas in an Atmospheric Pressure Dielectric Barrier Discharge			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	22331-22350
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A one-dimensional fluid model for a dielectric barrier discharge in CH4/O2 and CH4/CO2 gas mixtures is developed. The model describes the gas-phase chemistry for partial oxidation and for dry reforming of methane. The spatially averaged densities of the various plasma species are presented as a function of time and initial gas mixing ratio. Besides, the conversion of the inlet gases and the selectivities of the reaction products are calculated. Syngas, higher hydrocarbons, and higher oxygenates are typically found to be important reaction products. Furthermore, the main underlying reaction pathways for the formation of syngas, methanol, formaldehyde, and other higher oxygenates are determined.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000362385700010	Publication Date	2015-09-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	46	Open Access
	Notes	This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the Universiteit Antwerpen. The authors also acknowledge financial support from the IAP/7 (Interuniversity Attraction Pole) program “PSI-Physical Chemistry of Plasma- Surface Interactions” by the Belgian Federal Office for Science Policy (BELSPO) and from the Fund for Scientific Research Flanders (FWO).			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:128774			Serial	3960
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	Author	Nicholls, D.; Li, R.R.; Ware, B.; Pansegrau, C.; Çakir, D.; Hoffmann, M.R.; Oncel, N.
	Title	Scanning tunneling microscopy and density functional theory study on zinc(II)-phthalocyanine tetrasulfonic acid on bilayer epitaxial graphene on silicon carbide(0001)			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	9845-9850
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Zinc(II)-phthalocyanine tetrasulfonic acid (Zn-PcS) molecules physisorbed on bilayer epitaxial graphene on silicon carbide (SiC(0001)) were studied by using scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT). Two different methods were used to deposit Zn-PcS molecules and regardless of the method being used, the surface coverage stayed very low indicating the weakness of surface-molecule interaction. STS measurements revealed that derivative of tunneling current with respect to voltage (dI/dV) measured on Zn-PcS molecules did not exhibit the characteristic dip observed on dI/dV curves of pristine bilayer epitaxial graphene. DFT calculations show that the energy of the lowest unoccupied molecular orbital (LUMO) of the Zn-PcS molecule is below the Dirac point of graphene which enhances local density of states (LDOS). We attribute the disappearance of the dip in the dI/dV curves measured on the Zn-PcS/bilayer system to the LUMO of Zn-PcS. Charge density calculations along Zn-PcS/graphene interface reveal that there is a small charge transfer from graphene to the molecule. Calculated adsorption energy (3.13 eV) of the molecule is notably low and is consistent with the observed low surface coverage at room temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000354339000020	Publication Date	2015-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	3	Open Access
	Notes	; We gratefully acknowledge the NSF (Grant Nos.: DMR-1306101, EPS-814442, and EPS-1354366) for financial support. ;			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126370			Serial	2947
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	Author	Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	Structural transitions in monolayer MOS₂ by lithium adsorption			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	10602-10609
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000354912200051	Publication Date	2015-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	96	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government department EWI. ;			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126409			Serial	3270
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	Author	Heijkers, S.; Snoeckx, R.; Kozák, T.; Silva, T.; Godfroid, T.; Britun, N.; Snyders, R.; Bogaerts, A.
	Title	CO₂ conversion in a microwave plasma reactor in the presence of N₂ : elucidating the role of vibrational levels			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	12815-12828
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A chemical kinetics model is developed for a CO2/N2 microwave plasma, focusing especially on the vibrational levels of both CO2 and N2. The model is used to calculate the CO2 and N2 conversion as well as the energy efficiency of CO2 conversion for different power densities and for N2 fractions in the CO2/N2 gas mixture ranging from 0 to 90%. The calculation results are compared with measurements, and agreements within 23% and 33% are generally found for the CO2 conversion and N2 conversion, respectively. To explain the observed trends, the destruction and formation processes of both CO2 and N2 are analyzed, as well as the vibrational distribution functions of both CO2 and N2. The results indicate that N2 contributes in populating the lower asymmetric levels of CO2, leading to a higher absolute CO2 conversion upon increasing N2 fraction. However, the effective CO2 conversion drops because there is less CO2 initially present in the gas mixture; thus, the energy efficiency also drops with rising N2 fraction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000356317500005	Publication Date	2015-05-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	56	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126325			Serial	3523
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	Author	Kang, J.; Sahin, H.; Peeters, F.M.
	Title	Tuning carrier confinement in the MoS₂/WS₂ lateral heterostructure			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	9580-9586
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	To determine and control the spatial confinement of charge carriers is of importance for nanoscale optoelectronic device applications. Using first-principles calculations, we investigate the tunability of band alignment and Charge localization in lateral and combined lateral vertical heterostructures of MoS2 and WS2. First, we Show that a type-II to type-I band alignment transition takes place when tensile strain is applied on the WS2 region. This band alignment transition is a result of the different response of the band edge states with strain and is caused by their different wave function characters. Then we show that the presence of the grain boundary introduces localized in-gap states. The boundary at the armchair interface significantly modifies the charge distribution of the valence band maximum (VBM) state, whereas in a heterostructure with tilt grain domains both conducation band maximum (CBM) and VBM are found to be localized around the grain boundary. We also found that the thickness of the constituents in a lateral heterostructure also determines how the electrons and holes are confined. Creating combined lateral vertical heterostructures of MOS2/WS2 provides another way cif tuning the charge confinement. These results provide possible ways to tune the carrier confinement in MoS2/WS2 heterostructures, which are interesting for its practical: applications in the future.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000353930700066	Publication Date	2015-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	73	Open Access
	Notes	; This work was supported by the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship and J.K. by a FWO Pegasus Marie Curie-short Fellowship. ;			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126381			Serial	3747
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	Author	Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M.
	Title	Vacancy formation and oxidation characteristics of single layer TiS₃			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	10709-10715
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 mu(B). The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O-2, and O-3. While O-2 has the lowest binding energy with 0.05-0.07 eV, O-3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O-2 and O-3 molecules.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000354912200063	Publication Date	2015-04-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	51	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. RI., H.S., and R.T.S. acknowledge the support from TUBITAK through project 114F397. ;			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126410			Serial	3829
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	Author	Alyörük, M.M.; Aierken, Y.; Çakır, D.; Peeters, F.M.; Sevik, C.
	Title	Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	23231-23237
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000362702100054	Publication Date	2015-09-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	134	Open Access
	Notes	M.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK- 113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation.			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:129418			Serial	4035
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	Author	Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A.
	Title	Plasma Catalysis: Synergistic Effects at the Nanoscale			Type	A1 Journal article
	Year	2015	Publication	Chemical reviews	Abbreviated Journal	Chem Rev
	Volume	115	Issue	115	Pages	13408-13446
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application.
	Address	Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000367563000006	Publication Date	2015-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2665	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	47.928	Times cited	204	Open Access
	Notes	ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help.			Approved	Most recent IF: 47.928; 2015 IF: 46.568
	Call Number	c:irua:130001			Serial	3993
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	Author	Baguer, N.; Neyts, E.; van Gils, S.; Bogaerts, A.
	Title	Study of atmospheric MOCVD of TiO₂ thin films by means of computational fluid dynamics simulations			Type	A1 Journal article
	Year	2008	Publication	Chemical vapor deposition	Abbreviated Journal	Chem Vapor Depos
	Volume	14	Issue	11/12	Pages	339-346
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This paper presents the computational study of the metal-organic (MO) CVD of titanium dioxide (TiO2) films grown using titanium tetraisopropoxide (TTIP) as a precursor and nitrogen as a carrier gas. The TiO2 films are deposited under atmospheric pressure. The effects of the precursor concentration, the substrate temperature, and the hydrolysis reaction on the deposition process are investigated. It is found that hydrolysis of the TTIP decreases the onset temperature of the gas-phase thermal decomposition, and that the deposition rate increases with the precursor concentration and with the decrease of substrate temperature. Concerning the mechanism responsible for the film growth, the model shows that at the lowest precursor concentration, the direct adsorption of the precursor is dominant, while at higher precursor concentrations, the monomer deposition becomes more important.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000262215800003	Publication Date	2008-12-18
	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	14	Open Access
	Notes				Approved	Most recent IF: 1.333; 2008 IF: 1.483
	Call Number	UA @ lucian @ c:irua:71905			Serial	3325
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	Author	Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	An electric field tunable energy band gap at silicene/(0001) ZnS interfaces			Type	A1 Journal article
	Year	2013	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	15	Issue	11	Pages	3702-3705
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000315165100002	Publication Date	2013-01-29
	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	74	Open Access
	Notes				Approved	Most recent IF: 4.123; 2013 IF: 4.198
	Call Number	UA @ lucian @ c:irua:107702			Serial	94
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	Author	Yang, T.; Perkisas, T.; Hadermann, J.; Croft, M.; Ignatov, A.; Greenblatt, M.
	Title	B-site ordered perovskite LaSrMnNbO₆ : synthesis, structure and antiferromagnetism			Type	A1 Journal article
	Year	2010	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	183	Issue	11	Pages	2689-2694
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	LaSrMnNbO6 has been synthesized by high temperature solid state reaction under 1% H2/Ar dynamic flow. The structure is determined by Rietveld refinement of the powder X-ray diffraction data. It crystallizes in the monoclinic space group P21/n with the unit cell parameters: a=5.69187(12), b=5.74732(10), c=8.07018(15) Å and β=90.0504(29)°, which were also confirmed by electron diffraction. The Mn2+ and Nb5+ ions, whose valence states are confirmed by X-ray absorption near-edge spectroscopy, are almost completely ordered over the B-site (<1% inversion) of the perovskite structure due to the large differences of both cationic size (0.19 Å) and charge. The octahedral framework displays significant tilting distortion according to Glazers tilt system a−b−c+. Upon heating, LaSrMnNbO6 decomposes at 690 °C under O2 flow or at 775 °C in air. The magnetic susceptibility data indicate the presence of long-range antiferromagnetic ordering at TN=8 K; the experimentally observed effective paramagnetic moment, μeff=5.76 μB for high spin Mn2+ (3d5, S=5/2) is in good agreement with the calculated value (μcalcd=5.92 μB).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000284179800028	Publication Date	2010-09-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	13	Open Access
	Notes	Esteem 026019			Approved	Most recent IF: 2.299; 2010 IF: 2.261
	Call Number	UA @ lucian @ c:irua:85805			Serial	212
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	Author	Tarakina, N.V.; Nikulina, E.A.; Hadermann, J.; Kellerman, D.G.; Tyutunnik, A.P.; Berger, I.F.; Zubkov, V.G.; Van Tendeloo, G.
	Title	Crystal structure and magnetic properties of complex oxides Mg_4-xNi_xO₉, 0\leq x\leq4			Type	A1 Journal article
	Year	2007	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	180	Issue	11	Pages	3180-3187
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In the Mg4−xNixNb2O9 (0x4) system two ranges of solid solution have been found. One of the solid solutions has a corundum-related structure type (space group ); the second one adopts the II-Ni4Nb2O9 structure type (space group Pbcn). The unit cell constants and atomic positions have been determined and refined using neutron powder diffraction data. Electron diffraction and high-resolution transmission electron microscopy (HRTEM) from MgNi3Nb2O9 crystals identify the presence of planar defects and the intergrowth of several (structurally related) phases. The magnetic susceptibility of Mg3NiNb2O9, measured in the temperature range T=2300 K, shows no indications of magnetic ordering at low temperatures, while for MgNi3Nb2O9 there is a magnetic ordering at temperatures below 45.5 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000260636200025	Publication Date	2007-09-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	3	Open Access
	Notes	Belgium Science Policy			Approved	Most recent IF: 2.299; 2007 IF: 2.149
	Call Number	UA @ lucian @ c:irua:72944			Serial	559
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