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Author Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C.
Title (down) DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue 34 Pages 18673-18683
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000693413400013 Publication Date 2021-08-22
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 Open Access OpenAccess
Notes Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:181538 Serial 7805
Permanent link to this record
 
 
Author Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
Title (down) Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide Type A1 Journal article
Year 2014 Publication Computational materials science Abbreviated Journal Comp Mater Sci
Volume 95 Issue Pages 579-591
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000343781700077 Publication Date 2014-09-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-0256; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.292 Times cited 15 Open Access
Notes Approved Most recent IF: 2.292; 2014 IF: 2.131
Call Number UA @ lucian @ c:irua:119409 Serial 682
Permanent link to this record
 
 
Author Gijbels, R.
Title (down) Development of a Fourier transform laser microprobe mass spectrometer with external ion source Type A3 Journal article
Year 1993 Publication ICR/Ion trap newsletter Abbreviated Journal
Volume 30 Issue Pages
Keywords A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:6163 Serial 681
Permanent link to this record
 
 
Author Clima, S.; Kaczer, B.; Govoreanu, B.; Popovici, M.; Swerts, J.; Verhulst, A.S.; Jurczak, M.; De Gendt, S.; Pourtois, G.
Title (down) Determination of ultimate leakage through rutile TiO2 and tetragonal ZrO2 from ab initio complex band calculations Type A1 Journal article
Year 2013 Publication IEEE electron device letters Abbreviated Journal Ieee Electr Device L
Volume 34 Issue 3 Pages 402-404
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract First-principle complex band structures have been computed for rutile TiO2 and tetragonal ZrO2 insulating materials that are of current technological relevance to dynamic random accessmemorymetal-insulator-metal (MIM) capacitors. From the magnitude of the complex wave vectors in different orientations, the most penetrating orientations have been identified. Tunneling effective masses m(tunnel) have been extracted, are shown to be a crucial parameter for the intrinsic leakage, and are identified to be an important parameter in further scaling of MIM capacitors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000315723000024 Publication Date 2013-01-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0741-3106;1558-0563; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.048 Times cited 3 Open Access
Notes Approved Most recent IF: 3.048; 2013 IF: 3.023
Call Number UA @ lucian @ c:irua:108295 Serial 680
Permanent link to this record
 
 
Author Charlier, E.; Gijbels, R.; Van Doorselaer, M.; De Keyzer, R.
Title (down) Determination of the silver sulphide cluster size distribution via computer simulations Type H1 Book chapter
Year 2000 Publication Abbreviated Journal
Volume Issue Pages 85-89
Keywords H1 Book chapter; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Addition of a labile sulphur donor to light sensitive silver halide microcrystals results in the formation of a distribution of silver sulphide clusters on the crystal surface. These silver sulphide clusters enhance the efficiency of image formation during the photographic process. Their activity towards the capturing of light photons, however, is very critical to their size (aggregation number) and concentration. By incorporating gold ions into silver sulphide clusters it was possible to monitor the size distribution by measuring the amount of gold reacted. From these experiments, no evidence was found for aggregation of the reacted sulphur entities on the surface. The uptake of gold ions at different sulphur concentrations could well be fitted with a simulated size distribution when a catalyzed deposition of sulphur was assumed, with a reactivity of the surface equal to 1.0 % for the microcrystals studied. From a simulation of the silver sulphide cluster size distribution a correlation could also be found between increasing aggregation numbers and the absorption at increasing wavelengths in diffuse reflectance spectroscopy.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000183315900021 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN 0-89208-229-1 Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:104275 Serial 679
Permanent link to this record
 
 
Author Gijbels, R.; Dams, R.
Title (down) Determination of silicon in natural and pollution aerosols by 14-MeV neutron activation analysis Type A1 Journal article
Year 1973 Publication Analytica chimica acta Abbreviated Journal Anal Chim Acta
Volume 63 Issue 2 Pages 369-381
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The determination of silicon via the 28Si(n,p)28 Al reaction by means of 14-MeV neutrons is applied to the analysis of pollution and natural aerosols. A Whatman 41 filter (40 cm2) on which airborne particulate material has been collected is compressed into a 3 × 12.7 mm pellet. Standards are prepared in the same way from clean filters spiked with a silicate solution. After a 50-s irradiation and a 75-s decay time, the sample is counted for 2 min with 5 × 5 NaI(Tl) well detector. The 1.779-MeV photopeak of 28Al is measured with a single channel sealer chain or with a multichannel analyser. The reproducibility, sensitivity and liability to interference from other elements were investigated for both counting systems. The homogeneity of the pellets and the filters was checked. The overall precision of one single-channel determination was estimated to be 3.5% after a 24-h high-volume sampling time. Samples collected in urban, industrial and remote areas with concentrations ranging from 0.05 to 15 μg Si m-3 air were analysed and the results are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1973O944700013 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2670; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.513 Times cited 16 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:116365 Serial 672
Permanent link to this record
 
 
Author Held, A.; Taylor, P.; Ingelbrecht, C.; de Bièvre, P.; Broekaert, J.; van Straaten, M.; Gijbels, R.
Title (down) Determination of scandium in high-purity titanium using inductively coupled plasma mass spectrometry and glow discharge mass spectrometry as part of its certification as a reference material Type A1 Journal article
Year 1995 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume 10 Issue Pages 849-852
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1995TB75500024 Publication Date 2004-04-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0267-9477;1364-5544; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.466 Times cited 6 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:12265 Serial 671
Permanent link to this record
 
 
Author Shazali, I.; Van 't dack, L.; Gijbels, R.
Title (down) Determination of precious metals in ores and rocks by thermal neutron activation/\gamma-spectrometry after preconcentration by nickel sulphide fire assay and coprecipitation with tellurium Type A1 Journal article
Year 1987 Publication Analytica chimica acta Abbreviated Journal Anal Chim Acta
Volume 196 Issue Pages 49-58
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The six platinum group elements (Ru, Rh, Pd, Os, Ir and Pt) can be determined in geological samples down to the μg kg−1 level, by using nickel sulphide fire assay and neutron activation of the residue ramaining after dissolution of the nickel sulphide button in concentrated hydrochloric acid. Losses for the platinum group elements during this dissolution step are usually insignificant, except when the elements are present at ultra-trace levels. The can be recovered from the filtrate by coprecipitation with tellerium. The latter approach also permits determination of silver, which is significantly lost in the hydrochloric acid treatment (recovery <98% instead of typically ≈ 10%). The coprecipitation with tellurium considerably improves the results for gold (recovery ≈ 95% instead of typically 75%).
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1987K058900006 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2670; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.513 Times cited 49 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:111403 Serial 670
Permanent link to this record
 
 
Author van Grieken, R.; Gijbels, R.; Speecke, A.; Hoste, J.
Title (down) Determination of oxygen, silicon, phosphorus and copper in iron and steel by 14 MeV neutron activation analysis Type MA3 Book as author
Year 1971 Publication Abbreviated Journal
Volume Issue Pages
Keywords MA3 Book as author; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication S.l. Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:117466 Serial 669
Permanent link to this record
 
 
Author Cidu, R.; Fanfani, L.; Shaud, P.; Edmunds, W.M.; Van 't dack, L.; Gijbels, R.
Title (down) Determination of gold at the ultratrace level in natural waters Type A1 Journal article
Year 1994 Publication Analytica chimica acta Abbreviated Journal Anal Chim Acta
Volume 296 Issue Pages 295-304
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1994PM14000010 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2670; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.513 Times cited 20 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:10252 Serial 668
Permanent link to this record
 
 
Author Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H.
Title (down) Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity Type A1 Journal article
Year 2017 Publication Materials chemistry and physics Abbreviated Journal Mater Chem Phys
Volume 186 Issue 186 Pages 353-364
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000390621200044 Publication Date 2016-11-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0254-0584 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.084 Times cited 17 Open Access Not_Open_Access
Notes Approved Most recent IF: 2.084
Call Number UA @ lucian @ c:irua:140333 Serial 4465
Permanent link to this record
 
 
Author Kolev, I.; Bogaerts, A.
Title (down) Detailed numerical investigation of a DC sputter magnetron Type A1 Journal article
Year 2006 Publication IEEE transactions on plasma science Abbreviated Journal Ieee T Plasma Sci
Volume 34 Issue 3 Pages 886-894
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000238582700019 Publication Date 2006-06-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0093-3813; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.052 Times cited 28 Open Access
Notes Approved Most recent IF: 1.052; 2006 IF: 1.144
Call Number UA @ lucian @ c:irua:58198 Serial 667
Permanent link to this record
 
 
Author de Bleecker, K.; Bogaerts, A.; Goedheer, W.
Title (down) Detailed modeling of hydrocarbon nanoparticle nucleation in acetylene discharges Type A1 Journal article
Year 2006 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 73 Issue 2 Pages 026405,1-16
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The initial stage of nanoparticle formation and growth in radiofrequency acetylene (C2H2) plasmas is investigated by means of a self-consistent one-dimensional fluid model. A detailed chemical kinetic scheme, containing electron impact, ion-neutral, and neutral-neutral reactions, has been developed in order to predict the underlying dust growth mechanisms and the most important dust precursors. The model considers 41 different species (neutrals, radicals, ions, and electrons) describing hydrocarbons (CnHm) containing up to 12 carbon atoms. Possible routes for particle growth are discussed. Both positive and negative ion reaction pathways are considered, as consecutive anion- and cation-molecule reactions seem to lead to a fast build up of the carbon skeleton.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000235667700086 Publication Date 2006-03-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 89 Open Access
Notes Approved Most recent IF: 2.366; 2006 IF: 2.438
Call Number UA @ lucian @ c:irua:56337 Serial 666
Permanent link to this record
 
 
Author van Roy, W.; Struyf, H.; van Vaeck, L.; Gijbels, R.; Caravatti, P.
Title (down) Desorption-ionization of organic compounds studied by Fourier transform laser microprobe mass spectrometry Type A1 Journal article
Year 1994 Publication Rapid communications in mass spectrometry Abbreviated Journal Rapid Commun Mass Sp
Volume 8 Issue Pages 40-45
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1994MT55300007 Publication Date 2005-05-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0951-4198;1097-0231; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.253 Times cited 5 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:10167 Serial 663
Permanent link to this record
 
 
Author Robben, J.; Dufour, D.; Gijbels, R.
Title (down) Design and development of a new program for data processing of mass spectra acquired by means of a high-resolution double-focusing glow-discharge mass spectrometer Type A1 Journal article
Year 2001 Publication Fresenius' journal of analytical chemistry Abbreviated Journal Fresen J Anal Chem
Volume 370 Issue Pages 663-670
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000170115200033 Publication Date 2002-10-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0937-0633;1432-1130; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 2 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:37252 Serial 657
Permanent link to this record
 
 
Author Autrique, D.; Bogaerts, A.; Lindner, H.; Garcia, C.C.; Niemax, K.
Title (down) Design analysis of a laser ablation cell for inductively coupled plasma mass spectrometry by numerical simulation Type A1 Journal article
Year 2008 Publication Spectrochimica acta: part B : atomic spectroscopy Abbreviated Journal Spectrochim Acta B
Volume 63 Issue 2 Pages 257-270
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000254038900016 Publication Date 2007-12-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0584-8547; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.241 Times cited 26 Open Access
Notes Approved Most recent IF: 3.241; 2008 IF: 2.853
Call Number UA @ lucian @ c:irua:67086 Serial 656
Permanent link to this record
 
 
Author Bogaerts, A.; van Straaten, M.; Gijbels, R.
Title (down) Description of the thermalization process of the sputtered atoms in a glow discharge using a 3-dimensional Monte Carlo method Type A1 Journal article
Year 1995 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 77 Issue Pages 1868-1874
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos A1995RC30300006 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.183 Times cited 87 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:12270 Serial 655
Permanent link to this record
 
 
Author De Bie, C.; Martens, T.; van Dijk, J.; van der Mullen, J.J.A.M.; Bogaerts, A.
Title (down) Description of the plasma chemistry in an atmospheric pressure CH4 dielectric barrier discharge using a two dimensional fluid model Type P1 Proceeding
Year 2009 Publication Abbreviated Journal
Volume Issue Pages 13-16
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication S.l. Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:85692 Serial 654
Permanent link to this record
 
 
Author Bogaerts, A.; Gijbels, R.
Title (down) Description of the argon-excited levels in a radio-frequency and direct current glow discharge Type A1 Journal article
Year 2000 Publication Spectrochimica acta: part B : atomic spectroscopy Abbreviated Journal Spectrochim Acta B
Volume 55 Issue Pages 263-278
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000086340100005 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0584-8547; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.241 Times cited 24 Open Access
Notes Approved Most recent IF: 3.241; 2000 IF: 2.608
Call Number UA @ lucian @ c:irua:28324 Serial 653
Permanent link to this record
 
 
Author Ignatova, V.A.; Conard, T.; Möller, W.; Vandervorst, W.; Gijbels, R.
Title (down) Depth profiling of ZrO2/SiO2/Si stacks : a TOF-SIMS and computer simulation study Type A1 Journal article
Year 2004 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 231/232 Issue Pages 603-608
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This study is dedicated to a better understanding of the processes occurring under ion bombardment of ultra-thin ZrO2/SiO2/Si gate dielectric stacks. Complex-shaped depth profiles were obtained by using TOF-SIMS with dual beam (500 eV for sputtering and 10 keV for analysis) Ar+ ions. The SIMS intensities of all the elements depend critically on the amount of oxygen at any moment of the sputtering process. Increased intensity is observed at the surface and at the ZrO2/SiO2 interface. A long tail of the Zr signal is present in the Si substrate, even after the second (SiO2/Si) interface, and a double bump structure in the Zr-90 and ZrO dimer is observed, which is more pronounced with increasing thickness of the interfacial SiO2 layer. Computer simulations using the dynamic Monte Carlo code (TRIDYN) are performed in order to distinguish the ion bombardment-induced effects from changes in the ionization degree. The original code is extended with simple models for the ionization mechanism and for the molecular yield during sputtering. Oxygen preferential sputtering at the surface and ballistic transport of Zr towards and through the interface are clearly demonstrated, but there is also evidence that due to recoil implantation oxygen gets piled-up near the ZrO2/SiO2 interface. (C) 2004 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000222427700118 Publication Date 2004-05-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 4 Open Access
Notes Approved Most recent IF: 3.387; 2004 IF: 1.497
Call Number UA @ lucian @ c:irua:51976 Serial 651
Permanent link to this record
 
 
Author Geuens, I.; Gijbels, R.; Jacob, W.; Verbeeck, A.; de Keyzer, R.
Title (down) Depth profiling of silver halide microcrystals Type P3 Proceeding
Year 1992 Publication Abbreviated Journal
Volume Issue Pages 479-482
Keywords P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Wiley Place of Publication Chichester Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #
Call Number UA @ lucian @ c:irua:4202 Serial 649
Permanent link to this record
 
 
Author Geuens, I.; Gijbels, R.; Jacob, W.
Title (down) Depth profiling of silver halide microcrystals Type P3 Proceeding
Year 1991 Publication Abbreviated Journal
Volume Issue Pages 479-482
Keywords P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Wiley Place of Publication Chichester Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume 8 Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:1568 Serial 650
Permanent link to this record
 
 
Author van Straaten, M.; Butaye, L.; Gijbels, R.
Title (down) Depth profiling of coated steel wires by GDMS Type P3 Proceeding
Year 1992 Publication Abbreviated Journal
Volume Issue Pages 629-632
Keywords P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Wiley Place of Publication Chichester Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #
Call Number UA @ lucian @ c:irua:4207 Serial 648
Permanent link to this record
 
 
Author Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
Title (down) Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 29 Pages 15687-15695
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants.
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Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000406726200022 Publication Date 2017-06-27
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 5 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ lucian @ c:irua:145195 Serial 4715
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Author Grubova, I.Y.
Title (down) Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications Type Doctoral thesis
Year 2018 Publication Abbreviated Journal
Volume Issue Pages 251 p.
Keywords Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:158087 Serial 7760
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Author Nematollahi, P.
Title (down) Density functional theory calculations for understanding gas conversion reactions on single metal atom embedded carbon-based nanocatalysts Type Doctoral thesis
Year 2020 Publication Abbreviated Journal
Volume Issue Pages 173 p.
Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:169310 Serial 6481
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Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title (down) Densification of thin a-C: H films grown from low-kinetic energy hydrocarbon radicals under the influence of H and C particle fluxes: a molecular dynamics study Type A1 Journal article
Year 2006 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 39 Issue 9 Pages 1948-1953
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000238233900035 Publication Date 2006-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 3 Open Access
Notes Approved Most recent IF: 2.588; 2006 IF: 2.077
Call Number UA @ lucian @ c:irua:57254 Serial 634
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Author de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P.
Title (down) Defects in amorphous semiconductors : the case of amorphous indium gallium zinc oxide Type A1 Journal article
Year 2018 Publication Physical review applied Abbreviated Journal Phys Rev Appl
Volume 9 Issue 9 Pages 054039
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Based on a rational classification of defects in amorphous materials, we propose a simplified model to describe intrinsic defects and hydrogen impurities in amorphous indium gallium zinc oxide (a-IGZO). The proposed approach consists of organizing defects into two categories: point defects, generating structural anomalies such as metal-metal or oxygen-oxygen bonds, and defects emerging from changes in the material stoichiometry, such as vacancies and interstitial atoms. Based on first-principles simulations, it is argued that the defects originating from the second group always act as perfect donors or perfect acceptors. This classification simplifies and rationalizes the nature of defects in amorphous phases. In a-IGZO, the most important point defects are metal-metal bonds (or small metal clusters) and peroxides (O-O single bonds). Electrons are captured by metal-metal bonds and released by the formation of peroxides. The presence of hydrogen can lead to two additional types of defects: metal-hydrogen defects, acting as acceptors, and oxygen-hydrogen defects, acting as donors. The impact of these defects is linked to different instabilities observed in a-IGZO. Specifically, the diffusion of hydrogen and oxygen is connected to positive-and negative-bias stresses, while negative-bias illumination stress originates from the formation of peroxides.
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Corporate Author Thesis
Publisher American Physical Society Place of Publication College Park, Md Editor
Language Wos 000433070900003 Publication Date 2018-05-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.808 Times cited 7 Open Access OpenAccess
Notes Approved Most recent IF: 4.808
Call Number UA @ lucian @ c:irua:151497 Serial 5019
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Author Neyts, E.C.; Ostrikov, K.; Han, Z.J.; Kumar, S.; van Duin, A.C.T.; Bogaerts, A.
Title (down) Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment Type A1 Journal article
Year 2013 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 110 Issue 6 Pages 065501-65505
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Structural defects inevitably appear during the nucleation event that determines the structure and properties of single-walled carbon nanotubes. By combining ion bombardment experiments with atomistic simulations we reveal that ion bombardment in a suitable energy range allows these defects to be healed resulting in an enhanced nucleation of the carbon nanotube cap. The enhanced growth of the nanotube cap is explained by a nonthermal ion-induced graphene network restructuring mechanism.
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Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000314687300022 Publication Date 2013-02-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 50 Open Access
Notes Approved Most recent IF: 8.462; 2013 IF: 7.728
Call Number UA @ lucian @ c:irua:105306 Serial 616
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Author Cassimon, J.; Kovács, A.; Neyts, E.; Cornet, I.; Billen, P.
Title (down) Deacetylation of mannosylerythritol lipids in hydrophobic natural deep eutectic solvents Type A1 Journal article
Year 2023 Publication European journal of organic chemistry Abbreviated Journal
Volume 27 Issue 5 Pages e202300934-10
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Abstract Mannosylerythritol lipids (MELs) are a promising group of biosurfactants due to their high fermentation yield, selfassembly and biological activity. During fermentation by Pseudozyma aphidis, a mixture of MELs with different levels of acylation is formed, of which the fully deacetylated form is the most valuable. In order to reduce the environmental impact of deacetylation, an enzymatic process using natural deep eutectic solvents (NADES) has been developed. We tested the deacetylation of a purified MELs mixture with immobilized Candida antarctica lipase B enzyme and 2-ethylhexanol as co-substrate in 140 h reactions with different NADES. We identified hydrophobic NADES systems with similar yields and kinetics as in pure 2-ethylhexanol solvent. Our results indicate that deacetylation of MELs mixtures in NADES as a solvent is possible with yields comparable to pure co-substrate and that hydrophobic NADES without carboxylic acid compounds facilitate the reaction to the greatest extent.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2023-12-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-193x; 1099-0690 ISBN Additional Links UA library record
Impact Factor 2.8 Times cited Open Access
Notes Approved Most recent IF: 2.8; 2023 IF: 2.834
Call Number UA @ admin @ c:irua:201382 Serial 9017
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