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Author | Bal, K.M.; Neyts, E.C. | ||||
Title | Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 20 | Issue | 13 | Pages ![]() |
8456-8459 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000428779700007 | Publication Date | 2018-03-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 8 | Open Access | OpenAccess |
Notes | K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @c:irua:150357 | Serial | 4916 | ||
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Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
Title | On the effect of centrifugal stretching on the rotational partition function of an asymmetric top | Type | A1 Journal article | ||
Year | 1991 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 95 | Issue | Pages ![]() |
8374-8389 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | A1991GR66500062 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.952 | Times cited | 12 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:716 | Serial | 2434 | ||
Permanent link to this record | |||||
Author | Sliem, M.A.; Turner, S.; Heeskens, D.; Kalidindi, S.B.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A. | ||||
Title | Preparation, microstructure characterization and catalytic performance of Cu/ZnO and ZnO/Cu composite nanoparticles for liquid phase methanol synthesis | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 14 | Issue | 22 | Pages ![]() |
8170-8178 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Stearate@Cu/ZnO nanocomposite particles with molar ratios of ZnO ∶ Cu = 2 and 5 are synthesized by reduction of the metalorganic Cu precursor [Cu{(OCH(CH3)CH2N(CH3)2)}2] in the presence of stearate@ZnO nanoparticles. In the case of ZnO ∶ Cu = 5, high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) combined with electron-energy-loss-spectroscopy (EELS) as well as attenuated total reflection Fourier transform infrared (ATR-IR) spectroscopy are used to localize the small amount of Cu deposited on the surface of 35 nm sized stearate@ZnO particles. For ZnO ∶ Cu = 2, the microstructure of the nanocomposites after catalytic activity testing is characterized by HAADF-STEM techniques. This reveals the construction of large Cu nanoparticles (2050 nm) decorated by small ZnO nanoparticles (35 nm). The catalytic activity of both composites for the synthesis of methanol from syn gas is evaluated. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000304102200033 | Publication Date | 2012-04-16 | |
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 | 16 | Open Access | |
Notes | Fwo | Approved | Most recent IF: 4.123; 2012 IF: 3.829 | ||
Call Number | UA @ lucian @ c:irua:98377 | Serial | 2702 | ||
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Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
Title | First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers | Type | A1 Journal article | ||
Year | 1992 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 96 | Issue | 10 | Pages ![]() |
7633-7645 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | A1992HU55700047 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.952 | Times cited | 59 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:4195 | Serial | 1206 | ||
Permanent link to this record | |||||
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. | ||||
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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 | ||
Permanent link to this record | |||||
Author | Zeng, Y.I.; Menghini, M.; Li, D.Y.; Lin, S.S.; Ye, Z.Z.; Hadermann, J.; Moorkens, T.; Seo, J.W.; Locquet, J.-P.; van Haesendonck, C. | ||||
Title | Unexpected optical response of single ZnO nanowires probed using controllable electrical contacts | Type | A1 Journal article | ||
Year | 2011 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 13 | Issue | 15 | Pages ![]() |
6931-6935 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Relying on combined electron-beam lithography and lift-off methods Au/Ti bilayer electrical contacts were attached to individual ZnO nanowires (NWs) that were grown by a vapor phase deposition method. Reliable Schottky-type as well as ohmic contacts were obtained depending on whether or not an ion milling process was used. The response of the ZnO NWs to ultraviolet light was found to be sensitive to the type of contacts. The intrinsic electronic properties of the ZnO NWs were studied in a field-effect transistor configuration. The transfer characteristics, including gate threshold voltage, hysteresis and operational mode, were demonstrated to unexpectedly respond to visible light. The origin of this effect could be accounted for by the presence of point defects in the ZnO NWs. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000288951000019 | Publication Date | 2011-03-14 | |
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 | 7 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 2011 IF: 3.573 | |||
Call Number | UA @ lucian @ c:irua:89378 | Serial | 3807 | ||
Permanent link to this record | |||||
Author | Verlackt, C.C.W.; Van Boxem, W.; Bogaerts, A. | ||||
Title | Transport and accumulation of plasma generated species in aqueous solution | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 20 | Issue | 10 | Pages ![]() |
6845-6859 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The interaction between cold atmospheric pressure plasma and liquids is receiving increasing attention for various applications. In particular, the use of plasma-treated liquids (PTL) for biomedical applications is of growing importance, in particular for sterilization and cancer treatment. However, insight into the underlying mechanisms of plasma–liquid interactions is still scarce. Here, we present a 2D fluid dynamics model for the interaction between a plasma jet and liquid water. Our results indicate that the formed reactive species originate from either the gas phase (with further solvation) or are formed at the liquid interface. A clear increase in the aqueous density of H2O2, HNO2/NO2- and NO3- is observed as a function of time, while the densities of O3, HO2/O2- and ONOOH/ONOO- are found to quickly reach a maximum due to chemical reactions in solution. The trends observed in our model correlate well with experimental observations from the literature. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000429286100009 | Publication Date | 2018-02-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 35 | Open Access | OpenAccess |
Notes | The authors thank Petr Luke`s (Institute of Plasma Physics AS CR, Czech Republic) and Yury Gorbanev (UAntwerp, group PLASMANT) for the fruitful discussions regarding the chemistry in the model and the plasma–liquid interactions. | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @c:irua:149557 | Serial | 4908 | ||
Permanent link to this record | |||||
Author | Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
Title | An ab initio study of the C3+ cation using multireference methods | Type | A1 Journal article | ||
Year | 1991 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 95 | Issue | Pages ![]() |
6530-6534 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record | |
Impact Factor | 2.952 | Times cited | Open Access | ||
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:720 | Serial | 39 | ||
Permanent link to this record | |||||
Author | Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. | ||||
Title | Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties | Type | A1 Journal article | ||
Year | 2020 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 22 | Issue | 11 | Pages ![]() |
6418-6433 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000523409400037 | Publication Date | 2020-02-20 | |
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 | 17 | Open Access | |
Notes | ; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; | Approved | Most recent IF: 3.3; 2020 IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:168617 | Serial | 6504 | ||
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Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | The role of the VZn-NO-H complex in the p-type conductivity in ZnO | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages ![]() |
5485-5489 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000349616400080 | Publication Date | 2015-01-20 | |
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 | 20 | Open Access | |
Notes | FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | c:irua:123218 | Serial | 3592 | ||
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Author | Hermans, I.; Breynaert, E.; Poelman, H.; de Gryse, R.; Liang, D.; Van Tendeloo, G.; Maes, A.; Peeters, J.; Jacobs, P. | ||||
Title | Silica-supported chromium oxide: colloids as building blocks | Type | A1 Journal article | ||
Year | 2007 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 9 | Issue | 39 | Pages ![]() |
5382-5386 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000249925500022 | Publication Date | 2007-10-03 | |
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 | 8 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 2007 IF: 3.343 | |||
Call Number | UA @ lucian @ c:irua:66752 | Serial | 3000 | ||
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Author | Huang, W.; Zhang, X.-B.; Tu, J.; Kong, F.; Ning, Y.; Xu, J.; Van Tendeloo, G. | ||||
Title | Synthesis and characterization of graphite nanofibers deposited on nickel foams | Type | A1 Journal article | ||
Year | 2002 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 4 | Issue | 21 | Pages ![]() |
5325-5329 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Nickel foams were used as catalysts to dissociate acetylene and deposit carbon atoms. Graphite nanofibers with distinct structures were developed at 550degreesC with nickel foams pretreated with hydrogen. HREM observations showed that the graphite layers of the nanofibers were aligned at a certain angle to the fiber axis. It is suggested that hydrogen treatment and metal catalysts have a tremendous impact on the yields and microstructures of the graphite nanofibers. The growth mechanism of these fish-bone graphite nanofibers is also discussed. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000178635300016 | Publication Date | 2002-10-17 | |
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 | 20 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 2002 IF: 1.838 | |||
Call Number | UA @ lucian @ c:irua:94938 | Serial | 3411 | ||
Permanent link to this record | |||||
Author | Michel, K.H. | ||||
Title | Molecular structure and orientational ordering in solid C60 | Type | A1 Journal article | ||
Year | 1992 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 97 | Issue | 7 | Pages ![]() |
5155-5162 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | A1992JR33800062 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.952 | Times cited | 20 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:2973 | Serial | 2185 | ||
Permanent link to this record | |||||
Author | Nikolaev, A.V.; Prassides, K.; Michel, K.H. | ||||
Title | Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides | Type | A1 Journal article | ||
Year | 1998 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 108 | Issue | Pages ![]() |
4912-4923 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000072588400025 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 14 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 1998 IF: 3.147 | |||
Call Number | UA @ lucian @ c:irua:23985 | Serial | 338 | ||
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Author | Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. | ||||
Title | Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials | Type | A1 Journal article | ||
Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 8 | Pages ![]() |
4865-4873 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000625306100038 | Publication Date | 2021-02-05 | |
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 | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:177659 | Serial | 6986 | ||
Permanent link to this record | |||||
Author | Aerts, A.; Follens, L.R.A.; Biermans, E.; Bals, S.; Van Tendeloo, G.; Loppinet, B.; Kirschhock, C.E.A.; Martens, J.A. | ||||
Title | Modelling of synchrotron SAXS patterns of silicalite-1 zeolite during crystallization | Type | A1 Journal article | ||
Year | 2011 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 13 | Issue | 10 | Pages ![]() |
4318-4325 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Synchrotron small angle X-ray scattering (SAXS) was used to characterize silicalite-1 zeolite crystallization from TEOS/TPAOH/water clear sol. SAXS patterns were recorded over a broad range of length scales, enabling the simultaneous monitoring of nanoparticles and crystals occurring at various stages of the synthesis. A simple two-population model accurately described the patterns. Nanoparticles were modeled by polydisperse coreshell spheres and crystals by monodisperse oblate ellipsoids. These models were consistent with TEM images. The SAXS results, in conjunction with in situ light scattering, showed that nucleation of crystals occurred in a short period of time. Crystals were uniform in size and shape and became increasingly anisotropic during growth. In the presence of nanoparticles, crystal growth was fast. During crystal growth, the number of nanoparticles decreased gradually but their size was constant. These observations suggested that the nanoparticles were growth units in an aggregative crystal growth mechanism. Crystals grown in the presence of nanoparticles developed a faceted habit and intergrowths. In the final stages of growth, nanoparticles were depleted. Concurrently, the crystal growth rate decreased significantly. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000287584700017 | Publication Date | 2011-01-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 22 | Open Access | |
Notes | Fwo; Iap; Esteem 026019 | Approved | Most recent IF: 4.123; 2011 IF: 3.573 | ||
Call Number | UA @ lucian @ c:irua:87602 | Serial | 2155 | ||
Permanent link to this record | |||||
Author | Smits, M.; Ling, Y.; Lenaerts, S.; Van Doorslaer, S. | ||||
Title | Photocatalytic removal of soot : unravelling of the reaction mechanism by EPR and in situ FTIR spectroscopy | Type | A1 Journal article | ||
Year | 2012 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
Volume | 13 | Issue | 18 | Pages ![]() |
4251-4257 |
Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Photocatalytic soot oxidation is studied on P25 TiO2 as an important model reaction for self-cleaning processes by means of electron paramagnetic resonance (EPR) and Fourier transform infrared (FTIR) spectroscopy. Contacting of carbon black with P25 leads on the one hand to a reduction of the local dioxygen concentration in the powder. On the other hand, the weakly adsorbed radicals on the carbon particles are likely to act as alternative traps for the photogenerated conduction-band electrons. We find furthermore that the presence of dioxygen and oxygen-related radicals is vital for the photocatalytic soot degradation. The complete oxidation of soot to CO2 is evidenced by in situ FTIR spectroscopy, no intermediate CO is detected during the photocatalytic process. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000313692600026 | Publication Date | 2012-11-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.075 | Times cited | 9 | Open Access | |
Notes | ; This work was supported by the University of Antwerp (PhD grants of M. S. and Y.L.). We would like to thank Birger Hauchecorne for the scientific discussion. ; | Approved | Most recent IF: 3.075; 2012 IF: 3.349 | ||
Call Number | UA @ admin @ c:irua:104568 | Serial | 5980 | ||
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Author | Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. | ||||
Title | Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations | Type | A1 Journal article | ||
Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 7 | Pages ![]() |
4205-4216 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000621595300016 | Publication Date | 2021-01-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
Notes | Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @c:irua:176672 | Serial | 6742 | ||
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Author | Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A. | ||||
Title | Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 8 | Pages ![]() |
4117-4121 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000461722500001 | Publication Date | 2019-01-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 4 | Open Access | Not_Open_Access: Available from 31.01.2020 |
Notes | H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:157688 | Serial | 5167 | ||
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Author | Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. | ||||
Title | Interface thermal conductivities induced by van der Waals interactions | Type | A1 Journal article | ||
Year | 2024 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | |
Volume | 26 | Issue | 5 | Pages ![]() |
4047-4051 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001142323400001 | Publication Date | 2024-01-09 | |
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 | |
Impact Factor | 3.3 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 3.3; 2024 IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:202795 | Serial | 9050 | ||
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Author | Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H. | ||||
Title | Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3 | Type | A1 Journal article | ||
Year | 2016 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
Volume | 17 | Issue | 17 | Pages ![]() |
3985-3991 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000389534800018 | Publication Date | 2016-09-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.075 | Times cited | 12 | Open Access | |
Notes | ; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; | Approved | Most recent IF: 3.075 | ||
Call Number | UA @ lucian @ c:irua:140245 | Serial | 4458 | ||
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Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
Title | Ab initio study of the structure, infrared spectra and heat of formation of C4 | Type | A1 Journal article | ||
Year | 1991 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 94 | Issue | Pages ![]() |
3753-3761 | |
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 | A1991FA77800052 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.952 | Times cited | 62 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:715 | Serial | 38 | ||
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Author | Colomer, J.-F.; Piedigrosso, P.; Willems, I.; Journet, C.; Bernier, P.; Van Tendeloo, G.; Fonseca, A.; Nagy, J.B. | ||||
Title | Purification of catalytically produced multi-wall nanotubes | Type | A1 Journal article | ||
Year | 1998 | Publication | Journal of the Chemical Society : Faraday transactions: physical chemistry and chemical physics | Abbreviated Journal | J Chem Soc Faraday T |
Volume | 94 | Issue | Pages ![]() |
3753-3758 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000077634100034 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0956-5000;1364-5455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 92 | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:25685 | Serial | 2740 | ||
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Author | Ahenach, J.; Cool, P.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. | ||||
Title | Influence of water on the pillaring of montmorillonite with aminopropyltriethoxysilane | Type | A1 Journal article | ||
Year | 1999 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 1 | Issue | Pages ![]() |
3703-3708 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000081765300046 | Publication Date | 2002-07-26 | |
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 | 10 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 1999 IF: NA | |||
Call Number | UA @ lucian @ c:irua:28250 | Serial | 1660 | ||
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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 | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
Title | First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers | Type | A1 Journal article | ||
Year | 1992 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 97 | Issue | 5 | Pages ![]() |
3530-3536 |
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 | A1992JL37200072 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.952 | Times cited | 22 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:4197 | Serial | 1207 | ||
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Author | Lamoen, D.; Persson, B.N.J. | ||||
Title | Adsorption of potassium and oxygen on graphite: a theoretical study | Type | A1 Journal article | ||
Year | 1998 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 108 | Issue | Pages ![]() |
3332-3341 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000074379600032 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 91 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 1998 IF: 3.147 | |||
Call Number | UA @ lucian @ c:irua:19420 | Serial | 64 | ||
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Author | Mefford, J.T.; Kurilovich, A.A.; Saunders, J.; Hardin, W.G.; Abakumov, A.M.; Forslund, R.P.; Bonnefont, A.; Dai, S.; Johnston, K.P.; Stevenson, K.J. | ||||
Title | Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La1-xSrxCoO3-\delta perovskite composite electrodes | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 6 | Pages ![]() |
3327-3338 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Perovskite oxides are active room-temperature bifunctional oxygen electrocatalysts in alkaline media, capable of performing the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with lower combined overpotentials relative to their precious metal counterparts. However, their semiconducting nature necessitates the use of activated carbons as conductive supports to generate applicably relevant current densities. In efforts to advance the performance and theory of oxide electrocatalysts, the chemical and physical properties of the oxide material often take precedence over contributions from the conductive additive. In this work, we find that carbon plays an important synergistic role in improving the performance of La1-xSrxCoO3- (0 x 1) electrocatalysts through the activation of O-2 and spillover of radical oxygen intermediates, HO2- and O-2(-), which is further reduced through chemical decomposition of HO2- on the perovskite surface. Through a combination of thin-film rotating disk electrochemical characterization of the hydrogen peroxide intermediate reactions (hydrogen peroxide reduction reaction (HPRR), hydrogen peroxide oxidation reaction (HPOR)) and oxygen reduction reaction (ORR), surface chemical analysis, HR-TEM, and microkinetic modeling on La1-xSrxCoO3- (0 x 1)/carbon (with nitrogen and non-nitrogen doped carbons) composite electrocatalysts, we deconvolute the mechanistic aspects and contributions to reactivity of the oxide and carbon support. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000459584900049 | Publication Date | 2019-01-18 | |
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 | 5 | Open Access | OpenAccess |
Notes | ; Financial support for this work was provided by the R. A. Welch Foundation (grants F-1529 and F-1319). S. D. was supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:158625 | Serial | 5244 | ||
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Author | Armelao, L.; Barreca, D.; Bottaro, G.; Gasparotto, A.; Maccato, C.; Tondello, E.; Lebedev, O.I.; Turner, S.; Van Tendeloo, G.; Štangar, U.L. | ||||
Title | Rational design of Ag/TiO2 nanosystems by a combined RF-sputtering/sol-gel approach | Type | A1 Journal article | ||
Year | 2009 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
Volume | 10 | Issue | 18 | Pages ![]() |
3249-3259 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The present work is devoted to the preparation of Ag/TiO2 nanosystems by an original synthetic strategy, based on the radio-frequency (RF) sputtering of silver particles on titania-based xerogels prepared by the sol-gel (SG) route. This approach takes advantage of the synergy between the microporous xerogel structure and the infiltration power characterizing RF-sputtering, whose combination enables the obtainment of a tailored dispersion of Ag-containing particles into the titania matrix. In addition, the systems chemico-physical features can be tuned further through proper ex situ thermal treatments in air at 400 and 600 °C. The synthesized composites are extensively characterized by the joint use of complementary techniques, that is, X-ray photoelectron and X-ray excited Auger electron spectroscopies (XPS, XE-AES), secondary ion mass spectrometry (SIMS), glancing incidence X-ray diffraction (GIXRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), electron diffraction (ED), high-angle annular dark field scanning TEM (HAADF-STEM), energy-filtered TEM (EF-TEM) and optical absorption spectroscopy. Finally, the photocatalytic performances of selected samples in the decomposition of the azo-dye Plasmocorinth B are preliminarily investigated. The obtained results highlight the possibility of tailoring the system characteristics over a broad range, directly influencing their eventual functional properties. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000273410600015 | Publication Date | 2009-10-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235;1439-7641; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.075 | Times cited | 56 | Open Access | |
Notes | Esteem 026019 | Approved | Most recent IF: 3.075; 2009 IF: 3.453 | ||
Call Number | UA @ lucian @ c:irua:80561 | Serial | 2811 | ||
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Author | Filez, M.; Redekop, E.A.; Galvita, V.V.; Poelman, H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Bell, A.T.; Marin, G.B. | ||||
Title | The role of hydrogen during Pt-Ga nanocatalyst formation | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages ![]() |
3234-3243 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Hydrogen plays an essential role during the in situ assembly of tailored catalytic materials, and serves as key ingredient in multifarious chemical reactions promoted by these catalysts. Despite intensive debate for several decades, the existence and nature of hydrogen-involved mechanisms – such as hydrogen-spillover, surface migration – have not been unambiguously proven and elucidated up to date. Here, Pt-Ga alloy formation is used as a probe reaction to study the behavior and atomic transport of H and Ga, starting from Pt nanoparticles on hydrotalcite-derived Mg(Ga)(Al)Ox supports. In situ XANES spectroscopy, time-resolved TAP kinetic experiments, HAADF-STEM imaging and EDX mapping are combined to probe Pt, Ga and H in a series of H2 reduction experiments up to 650 degrees C. Mg(Ga)(Al)Ox by itself dissociates hydrogen, but these dissociated hydrogen species do not induce significant reduction of Ga3+ cations in the support. Only in the presence of Pt, partial reduction of Ga3+ into Gadelta+ is observed, suggesting that different reaction mechanisms dominate for Pt- and Mg(Ga)(Al)Ox-dissociated hydrogen species. This partial reduction of Ga3+ is made possible by Pt-dissociated H species which spillover onto non-reducible Mg(Al)Ox or partially reducible Mg(Ga)(Al)Ox and undergo long-range transport over the support surface. Moderately mobile Gadelta+Ox migrates towards Pt clusters, where Gadelta+ is only fully reduced to Ga0 on condition of immediate stabilization inside Pt-Ga alloyed nanoparticles. | ||||
Address | Laboratory for Chemical Technology (LCT), Ghent University, Technologiepark 914, B-9052 Ghent, Belgium. hilde.poelman@ugent.be | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000369506000106 | Publication Date | 2016-01-04 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 10 | Open Access | |
Notes | This work was supported by the Fund for Scientific Research Flanders (FWO: G.0209.11), the ‘Long Term Structural Methusalem Funding by the Flemish Government’, the IAP 7/05 Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy, and the Fund for Scientific Research Flanders (FWO-Vlaanderen) in supplying financing of beam time at the DUBBLE beam line of the ESRF and travel costs and a postdoctoral fellowship for S.T. The authors acknowledge the assistance from D. Banerjee (XAS campaign 26-01-979) at DUBBLE. E. A. Redekop acknowledges the Marie Curie International Incoming Fellowship granted by the European Commission (Grant Agreement No. 301703). The authors also express their gratitude to V. Bliznuk for acquisition of the TEM images. | Approved | Most recent IF: 4.123 | ||
Call Number | c:irua:132315 | Serial | 4000 | ||
Permanent link to this record |