| Records |
| Author |
Liang, Y.-S.; Xue, C.; Zhang, Y.-R.; Wang, Y.-N. |
| Title |
Investigation of active species in low-pressure capacitively coupled N-2/Ar plasmas |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physics Of Plasmas |
Abbreviated Journal |
Phys Plasmas |
| Volume |
28 |
Issue |
1 |
Pages |
013510 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this paper, a self-consistent fluid model is developed focusing on the plasma parameters in capacitively coupled 20% N 2-80% Ar discharges. Measurements of ion density are performed with the help of a floating double probe, and the emission intensities from Ar(4p) and N 2 ( B ) transitions are detected by an optical emission spectroscopy to estimate their relative densities. The consistency between the numerical and experimental results confirms the reliability of the simulation. Then the plasma characteristics, specifically the reaction mechanisms of active species, are analyzed under various voltages. The increasing voltage leads to a monotonous increase in species density, whereas a less homogeneous radial distribution is observed at a higher voltage. Due to the high concentration of Ar gas, Ar + becomes the main ion, followed by the N 2 +</mml:msubsup> ion. Besides the electron impact ionization of neutrals, the charge transfer processes of Ar +/ N 2 and N 2 +</mml:msubsup>/Ar are found to have an impact on the ionic species. The results indicate that adopting the lower charge transfer reaction rate coefficients weakens the Ar + ion density and yields a higher N 2 +</mml:msubsup> ion density. However, the effect on the species spatial distributions and other species densities is limited. As for the excited-state species, the electron impact excitation of background gases remains overwhelming in the formation of Ar(4p), N 2 ( B ), and N 2 ( a ' ), whereas the <mml:msub> N 2 ( A ) molecules are mainly formed by the decay of <mml:msub> N 2 ( B ). In addition, the dissociation of <mml:msub> N 2 collided by excited-state Ar atoms dominates the N generation, which are mostly depleted to produce N + ions. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000629931300002 |
Publication Date |
2021-01-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1070-664x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.115 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.115 |
| Call Number |
UA @ admin @ c:irua:177669 |
Serial |
6767 |
| Permanent link to this record |
| |
|
| |
| Author |
Guo, J.; Clima, S.; Pourtois, G.; Van Houdt, J. |
| Title |
Identifying alternative ferroelectric materials beyond Hf(Zr)O-₂ |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
| Volume |
117 |
Issue |
26 |
Pages |
262903 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O-2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000608049700003 |
Publication Date |
2020-12-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
| Call Number |
UA @ admin @ c:irua:176053 |
Serial |
6766 |
| Permanent link to this record |
| |
|
| |
| Author |
Tsuji, K.; Sato, T.; Wagatsuma, K.; Claes, M.; Van Grieken, R. |
| Title |
Preliminary experiment of total reflection x-ray fluorescence using two glancing x-ray beams excitation |
Type |
A1 Journal article |
| Year |
1999 |
Publication |
The review of scientific instruments |
Abbreviated Journal |
|
| Volume |
70 |
Issue |
3 |
Pages |
1621-1623 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000079012100006 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0034-6748 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:23184 |
Serial |
8407 |
| Permanent link to this record |
| |
|
| |
| Author |
Vincze, L.; Janssens, K.; Adams, F.; Engström, P.; Rindby, A. |
| Title |
Interpretation of cappilary generated spatial and angular distribution of X-rays: theoretical modeling and experimental verification using the European Synchrotron Radiation Facility Optical Beamline |
Type |
A1 Journal article |
| Year |
1998 |
Publication |
The review of scientific instruments |
Abbreviated Journal |
Rev Sci Instrum |
| Volume |
69 |
Issue |
10 |
Pages |
3494-3503 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000076430000005 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0034-6748 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.515 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.515; 1998 IF: 1.177 |
| Call Number |
UA @ admin @ c:irua:22764 |
Serial |
5669 |
| Permanent link to this record |
| |
|
| |
| Author |
Ferreira da Costa, L.; de Lucena, L.C.F.L.; de Lucena, A.E.F.L.; Grangeiro de Barros, A. |
| Title |
Use of Banana Fibers in SMA Mixtures |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Materials In Civil Engineering |
Abbreviated Journal |
J Mater Civil Eng |
| Volume |
32 |
Issue |
1 |
Pages |
04019341 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB) |
| Abstract |
Asphalt binder draindown is a potential issue related to stone matrix asphalt (SMA) mixtures. One convenient approach for reducing binder drainage is the use of fibers as stabilizing additives. This study assesses the feasibility of incorporating fibers from banana plants into an SMA mixture as a proposed use for residues from banana cultivation. We found the fiber content capable of preventing draindown and subsequently evaluated the influence of fiber length on the mechanical properties of an SMA mixture. Samples were prepared in a Superpave gyratory compactor with four different fiber lengths (5, 10, 15, and 20 mm) at a fixed content (0.3% by weight) and then compared to samples without fibers. Indirect tensile strength, resilient and dynamic modulus, flow number, and fatigue life tests were conducted. Overall, fibers improved the mechanical properties analyzed. These enhancements were more pronounced for the samples with 15- and 20-mm fibers. Thus, a smaller number of longer fibers was more beneficial to the fiber reinforcement of mixtures than a larger number of shorter fibers. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000497709300014 |
Publication Date |
2019-11-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0899-1561 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.2 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.2; 2020 IF: 1.644 |
| Call Number |
UA @ admin @ c:irua:178728 |
Serial |
8719 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Hoey, S.; Nopens, I.; van der Kwast, J.; Seuntjens, P. |
| Title |
Dynamic identifiability analysis-based model structure evaluation considering rating curve uncertainty |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Journal of hydrologic engineering |
Abbreviated Journal |
|
| Volume |
20 |
Issue |
5 |
Pages |
04014072 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
When applying hydrological models, different sources of uncertainty are present, and evaluations of model performances should take these into account to assess model outcomes correctly. Furthermore, uncertainty in the discharge observations complicates the model identification, both in terms of model structure and parameterization. In this paper, the authors compare two different lumped model structures (PDM and NAM) considering uncertainty coming from the rating curve. Limits of acceptability for the model simulations were determined based on derived uncertainty bounds of the discharge observations. The authors applied the DYNamic Identifiability Approach (DYNIA) to identify structural failure of both models and to evaluate the configuration of their structures. In general, similar model performances are observed. However, the model structures tend to behave differently in the course of time, as revealed by the DYNIA approach. Based on the analyses performed, the probability based soil storage representation of the PDM model outperforms the NAM structure. The incorporation of the observation error did not prevent the DYNIA analysis to identify potential model structural deficiencies that are limiting the representation of the seasonal variation, primarily indicated by shifting regions of parameter identifiability. As such, the proposed approach is able to indicate where deficiencies are found and model improvement is needed. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000353995400002 |
Publication Date |
2014-03-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1084-0699 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:126056 |
Serial |
7829 |
| Permanent link to this record |
| |
|
| |
| Author |
Bruynseels, F.; Storms, H.; Van Grieken, R. |
| Title |
LAMMA and electron-microprobe analysis of atmospheric aerosols |
Type |
A1 Journal article |
| Year |
1984 |
Publication |
Journal de physique |
Abbreviated Journal |
|
| Volume |
45 |
Issue |
C:2 |
Pages |
785-788 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
A laser microprobe mass analyser and a highly automated electron probe X-ray microanalysis unit have been used to study the elemental composition, inorganic speciation and morphology of atmospheric aerosols collected at various remote to polluted and marine to continental locations. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
A1984SQ01400182 |
Publication Date |
2007-08-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0302-0738 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:113621 |
Serial |
8148 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Dyck, P.; Storms, H.; Van Grieken, R. |
| Title |
Automated quantitative electron-microprobe analysis of particulate material |
Type |
A1 Journal article |
| Year |
1984 |
Publication |
Journal de physique |
Abbreviated Journal |
|
| Volume |
45 |
Issue |
C:2 |
Pages |
781-784 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
An automated electron microprobe, equipped with an energy-dispersive X-ray spectrometer and an additional backscattered electron signal digitalization system, can allow rapid sizing and major element analysis on numerous particles. A software package has been developed to exploit the particle size and shape information to achieve quantitative analysis of single particles, and to compare the performance of the different matrix correction procedures. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
A1984SQ01400181 |
Publication Date |
2007-08-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0302-0738 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:113620 |
Serial |
7540 |
| Permanent link to this record |
| |
|
| |
| Author |
Schelles, W.; de Gendt, S.; Van Grieken, R.E. |
| Title |
Optimization of secondary cathode thickness for direct current glow discharge mass spectrometric analysis of glass |
Type |
A1 Journal article |
| Year |
1996 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
|
| Volume |
11 |
Issue |
|
Pages |
937-941 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
A1996VP01000007 |
Publication Date |
2004-04-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:14656 |
Serial |
8341 |
| Permanent link to this record |
| |
|
| |
| Author |
de Gendt, S.; Van Grieken, R.; Hang, W.; Harrison, W.W. |
| Title |
Comparison between direct current and radiofrequency glow discharge mass spectrometry for the analysis of oxide-based samples |
Type |
A1 Journal article |
| Year |
1995 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
|
| Volume |
10 |
Issue |
|
Pages |
689-695 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
A1995RW12800022 |
Publication Date |
2004-04-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:12352 |
Serial |
7689 |
| Permanent link to this record |
| |
|
| |
| Author |
de Gendt, S.; Schelles, W.; Van Grieken, R.; Müller, V. |
| Title |
Quantitative analysis of iron-rich and other oxide-based samples by means of glow discharge mass spectrometry |
Type |
A1 Journal article |
| Year |
1995 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
|
| Volume |
10 |
Issue |
|
Pages |
681-687 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
A1995RW12800021 |
Publication Date |
2004-04-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:12351 |
Serial |
8438 |
| Permanent link to this record |
| |
|
| |
| Author |
Janssens, K.; Vincze, L.; Rubio, J.; Bernasconi, G.; Adams, F. |
| Title |
Microscopic X-ray fluorescence analysis |
Type |
A1 Journal article |
| Year |
1994 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
|
| Volume |
9 |
Issue |
|
Pages |
151-157 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
A1994NK96200009 |
Publication Date |
2004-04-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:8917 |
Serial |
5726 |
| Permanent link to this record |
| |
|
| |
| Author |
Bruynseels, F.; Otten, P.; Van Grieken, R. |
| Title |
Inorganic nitrogen speciation in single micrometer-size particles by laser microprobe mass analysis |
Type |
A1 Journal article |
| Year |
1988 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
|
| Volume |
3 |
Issue |
|
Pages |
237-240 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Individual micrometer-size particles of inorganic nitrogen salts, such as NaNO3, NaNO2, (NH4)2SO4, NH4Cl, NH4NO3 and their mixtures, were analysed in the laser microprobe mass analyser. The cluster-ion distributions of the salts are systematically described and can be used to gain speciation information. The results can be used to study the distribution of the atmospheric aerosol inorganic nitrogen compounds and to investigate their chemical transformations under ambient conditions. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
A1988M144200041 |
Publication Date |
2004-04-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:116800 |
Serial |
8106 |
| Permanent link to this record |
| |
|
| |
| Author |
Fang, W.; Wang, X.; Li, S.; Hao, Y.; Yang, Y.; Zhao, W.; Liu, R.; Li, D.; Li, C.; Gao, X.; Wang, L.; Guo, H.; Yi, Y. |
| Title |
Plasma-catalytic one-step steam reforming of CH₄ to CH₃OH and H₂ promoted by oligomerized [Cu-O-Cu] species on zeolites |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
Green chemistry : cutting-edge research for a greener sustainable future |
Abbreviated Journal |
|
| Volume |
26 |
Issue |
9 |
Pages |
5150-5154 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Oligomerized [Cu-O-Cu] species are reported to be efficient in promoting plasma catalytic one-step steam reforming of methane to methanol and hydrogen, achieving 6.8% CH4 conversion and 73.1% CH3OH selectivity without CO2. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
001195192800001 |
Publication Date |
2024-04-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9262; 1463-9270 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
9.8 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.8; 2024 IF: 9.125 |
| Call Number |
UA @ admin @ c:irua:205514 |
Serial |
9165 |
| Permanent link to this record |
| |
|
| |
| Author |
Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
| Title |
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
| Volume |
15 |
Issue |
19 |
Pages |
8772-8780 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. In this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000976615200001 |
Publication Date |
2023-04-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
| Call Number |
UA @ admin @ c:irua:196722 |
Serial |
8873 |
| Permanent link to this record |
| |
|
| |
| 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 |
| Permanent link to this record |
| |
|
| |
| Author |
Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. |
| Title |
Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
|
| Volume |
25 |
Issue |
40 |
Pages |
27141-27150 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
001076998800001 |
Publication Date |
2023-09-29 |
| 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 |
| Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.3; 2023 IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:200284 |
Serial |
9033 |
| Permanent link to this record |
| |
|
| |
| Author |
Chinnabathini, V.C.; Dingenen, F.; Borah, R.; Abbas, I.; van der Tol, J.; Zarkua, Z.; D'Acapito, F.; Nguyen, T.H.T.; Lievens, P.; Grandjean, D.; Verbruggen, S.W.; Janssens, E. |
| Title |
Gas phase deposition of well-defined bimetallic gold-silver clusters for photocatalytic applications |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
| Volume |
15 |
Issue |
14 |
Pages |
6696-6708 |
| Keywords |
A1 Journal article; Engineering sciences. Technology |
| Abstract |
Cluster beam deposition is employed for fabricating well-defined bimetallic plasmonic photocatalysts to enhance their activity while facilitating a more fundamental understanding of their properties. AuxAg1-x clusters with compositions (x = 0, 0.1, 0.3, 0.5, 0.7, 0.9 and 1) spanning the metals' miscibility range were produced in the gas-phase and soft-landed on TiO2 P25-coated silicon wafers with an optimal coverage of 4 atomic monolayer equivalents. Electron microscopy images show that at this coverage most clusters remain well dispersed whereas EXAFS data are in agreement with the finding that the deposited clusters have an average size of ca. 5 nm and feature the same composition as the ablated alloy targets. A composition-dependant electron transfer from Au to Ag that is likely to impart chemical stability to the bimetallic clusters and protect Ag atoms against oxidation is additionally evidenced by XPS and XANES. Under simulated solar light, AuxAg1-x clusters show a remarkable composition-dependent volcano-type enhancement of their photocatalytic activity towards degradation of stearic acid, a model compound for organic fouling on surfaces. The Formal Quantum Efficiency (FQE) is peaking at the Au0.3Ag0.7 composition with a value that is twice as high as that of the pristine TiO2 P25 under solar simulator. Under UV the FQE of all compositions remains similar to that of pristine TiO2. A classical electromagnetic simulation study confirms that among all compositions Au0.3Ag0.7 features the largest near-field enhancement in the wavelength range of maximal solar light intensity, as well as sufficient individual photon energy resulting in a better photocatalytic self-cleaning activity. This allows ascribing the mechanism for photocatalysis mostly to the plasmonic effect of the bimetallic clusters through direct electron injection and near-field enhancement from the resonant cluster towards the conduction band of TiO2. These results not only demonstrate the added value of using well-defined bimetallic nanocatalysts to enhance their photocatalytic activity but also highlights the potential of the cluster beam deposition to design tailored noble metal modified photocatalytic surfaces with controlled compositions and sizes without involving potentially hazardous chemical agents. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000968631100001 |
Publication Date |
2023-03-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
| Call Number |
UA @ admin @ c:irua:196040 |
Serial |
7988 |
| Permanent link to this record |
| |
|
| |
| Author |
Frolov, A.S.; Callaert, C.; Batuk, M.; Hadermann, J.; Volykhov, A.A.; Sirotina, A.P.; Amati, M.; Gregoratti, L.; Yashina, L.V. |
| Title |
Nanoscale phase separation in the oxide layer at GeTe (111) surfaces |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
| Volume |
14 |
Issue |
35 |
Pages |
12918-12927 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
As a semiconductor ferroelectric, GeTe has become a focus of renewed attention due to the recent discovery of giant Rashba splitting. It already has a wide range of applications, from thermoelectricity to data storage. Its stability in ambient air, as well as the structure and properties of an oxide layer, define the processing media for device production and operation. Here, we studied a reaction between the GeTe (111) surface and molecular oxygen for crystals having solely inversion domains. We evaluated the reaction kinetics both ex situ and in situ using NAP XPS. The structure of the oxide layer is extensively discussed, where, according to HAADF-STEM and STEM-EDX, nanoscale phase separation of GeO2 and Te is observed, which is unusual for semiconductors. We believe that such behaviour is closely related to the ferroelectric properties and the domain structure of GeTe. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000847743300001 |
Publication Date |
2022-08-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 6.7 |
| Call Number |
UA @ admin @ c:irua:190665 |
Serial |
7181 |
| Permanent link to this record |
| |
|
| |
| Author |
Posokhova, S.M.M.; Morozov, V.A.; Deyneko, D.V.V.; Redkin, B.S.S.; Spassky, D.A.A.; Nagirnyi, V.; Belik, A.A.A.; Hadermann, J.; Pavlova, E.T.T.; Lazoryak, B.I.I. |
| Title |
K₅Eu(MoO₄)₄ red phosphor for solid state lighting applications, prepared by different techniques |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
CrystEngComm |
Abbreviated Journal |
Crystengcomm |
| Volume |
25 |
Issue |
5 |
Pages |
835-847 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The influence of preparation techniques on the structure and luminescent properties of K5Eu(MoO4)(4) (KEMO) was investigated. KEMO phosphors were synthesized by three different techniques: solid state and sol-gel (sg) methods as well as the Czochralski (CZ) crystal growth technique. Laboratory powder X-ray diffraction (PXRD) studies revealed that all KEMO samples had a structure analogous to that of other high temperature alpha-K5R(MoO4)(4) palmierite-type phases (space group (SG) R3m). Contrary to laboratory PXRD data, electron diffraction revealed that the KEMO crystal grown by the CZ technique had a (3 + 1)D incommensurately modulated structure (super space group (SSG) C2/m(0 beta 0)00) with the modulation vector q = 0.689b*. A detailed analysis of electron diffraction patterns has shown formation of three twin domains rotated along the c axis of the R-subcell at 60 degrees with respect to each other. Synchrotron XRD patterns showed additional ultra-wide reflexes in addition to reflections of the R-subcell of the palmierite. However, the insufficient number of reflections, their low intensity and large width in the synchrotron X-ray diffraction patterns made it impossible to refine the structure as incommensurately modulated C2/m(0 beta 0)00. An average structure was refined in the C2/m space group with random distribution of K1 and Eu1 in [M1A(2)O(8)]-layers of the palmierite-type structure. The dependence of luminescent properties on utilized synthesis techniques was studied. The emission spectra of all samples exhibit intense red emission originating from the D-5(0) -> F-7(2) Eu3+ transition. The integrated intensity of the emission from the Eu3+ 5D0 term was found to be the highest in the crystal grown by the CZ technique. The quantum yield measured for KEMO crystals demonstrates a very high value of 66.5%. This fact confirms that KEMO crystals are exceptionally attractive for applications as a near-UV converting red phosphor for LEDs. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000912021300001 |
Publication Date |
2023-01-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1466-8033 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.1 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.1; 2023 IF: 3.474 |
| Call Number |
UA @ admin @ c:irua:194320 |
Serial |
7317 |
| Permanent link to this record |
| |
|
| |
| Author |
Tarakanova, E.N.; Tarakanov, P.A.; Simakov, A.O.; Furuyama, T.; Kobayashi, N.; Konev, D.V.; Goncharova, O.A.; Trashin, S.A.; De Wael, K.; Sulimenkov, I.V.; Filatov, V.V.; Kozlovskiy, V.I.; Tomilova, L.G.; Stuzhin, P.A.; Pushkarev, V.E. |
| Title |
Synthesis and characterization of heteroleptic rare earth double-decker complexes involving tetradiazepinoporphyrazine and phthalocyanine macrocycles |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Dalton Transactions |
Abbreviated Journal |
Dalton T |
| Volume |
50 |
Issue |
18 |
Pages |
6245-6255 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Reaction of (2,3,9,10,16,17,23,24-octabutylphthalocyaninato)lanthanide(iii) acetylacetonates ((Bu)PcLn(acac), 1a-c, Ln = Lu (a), Eu (b), La (c)) with a tetrakis(5,7-bis(4-tert-butylphenyl)-6H-1,4-diazepino)[2,3-b,g,l,q]porphyrazine ligand ((tBuPh)DzPzH(2), 2) produced sandwich compounds ((tBuPh)DzPz)Ln(Pc-Bu) (3a-c), which represent the first heteroleptic double-deckers incorporating both Pc and DzPz decks. A combination of high-resolution mass spectrometry, UV-Vis/NIR, MCD, and H-1 NMR spectroscopy, and square-wave voltammetry provided unambiguous characterization of target complexes 3 indicating that their spectral and electrochemical properties are generally intermediate with respect to their homoleptic relatives. Based on the data of solution-state H-1-H-1 NMR (COSY, NOESY) correlation spectroscopy supported by DFT calculations, a dimerization tendency of compounds 3 proportional to the Ln(iii) ion size was found. The spectroelectrochemical study of 3 and the corresponding homoleptic double-deckers revealed a pronounced tendency to aggregation of the one-electron oxidized forms of DzPz-containing double-decker complexes compared to homoleptic Pc(2)Ln compounds. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000641283000001 |
Publication Date |
2021-04-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1477-9226; 1477-9234 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.029 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.029 |
| Call Number |
UA @ admin @ c:irua:178289 |
Serial |
8636 |
| Permanent link to this record |
| |
|
| |
| Author |
Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
23 |
Issue |
37 |
Pages |
21307-21315 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000697364300001 |
Publication Date |
2021-09-02 |
| 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 |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:181571 |
Serial |
7044 |
| Permanent link to this record |
| |
|
| |
| Author |
Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D. |
| Title |
Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
23 |
Issue |
21 |
Pages |
12226-12232 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000651904600001 |
Publication Date |
2021-04-30 |
| 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 |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:178378 |
Serial |
7041 |
| Permanent link to this record |
| |
|
| |
| Author |
Bartholomeeusen, E.; De Cremer, G.; Kennes, K.; Hammond, C.; Hermans, I.; Lu, J.-B.; Schryvers, D.; Jacobs, P.A.; Roeffaers, M.B.J.; Hofkens, J.; Sels, B.F.; Coutino-Gonzalez, E. |
| Title |
Optical encoding of luminescent carbon nanodots in confined spaces |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Chemical Communications |
Abbreviated Journal |
Chem Commun |
| Volume |
57 |
Issue |
90 |
Pages |
11952-11955 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Stable emissive carbon nanodots were generated in zeolite crystals using near infrared photon irradiation gradually converting the occluded organic template, originally used to synthesize the zeolite crystals, into discrete luminescent species consisting of nano-sized carbogenic fluorophores, as ascertained using Raman microscopy, and steady-state and time-resolved spectroscopic techniques. Photoactivation in a confocal laser fluorescence microscope allows 3D resolved writing of luminescent carbon nanodot patterns inside zeolites providing a cost-effective and non-toxic alternative to previously reported metal-based nanoclusters confined in zeolites, and opens up opportunities in bio-labelling and sensing applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000711122000001 |
Publication Date |
2021-10-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1359-7345; 1364-548x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.319 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 6.319 |
| Call Number |
UA @ admin @ c:irua:184147 |
Serial |
6876 |
| Permanent link to this record |
| |
|
| |
| Author |
Sarikurt, S.; Kocabas, T.; Sevik, C. |
| Title |
High-throughput computational screening of 2D materials for thermoelectrics |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
| Volume |
8 |
Issue |
37 |
Pages |
19674-19683 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000573889000046 |
Publication Date |
2020-08-31 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.9 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
| Call Number |
UA @ admin @ c:irua:193778 |
Serial |
8039 |
| Permanent link to this record |
| |
|
| |
| Author |
Verlinden, B.; Van Hoecke, K.; Aerts, A.; Daems, N.; Dobney, A.; Janssens, K.; Cardinaels, T. |
| Title |
Quantification of boron in cells for evaluation of drug agents used in boron neutron capture therapy |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Analytical Atomic Spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
| Volume |
36 |
Issue |
3 |
Pages |
598-606 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Boron neutron capture therapy (BNCT) is an extensively studied radiotherapeutic strategy for cancer treatment. BNCT is based on irradiation of malignant tumour cells with neutrons after uptake of a B-10 containing molecule. Alpha particles, locally produced by neutron irradiation kill the cancer cells. Important for ongoing research regarding cellular uptake and cytotoxicity of a large variety of B-10 containing molecules is the accurate determination of boron concentrations in cell cultures. In this work, the sample preparation for quantitative inductively coupled plasma mass spectrometry (ICP-MS) analysis on cell cultures was optimized. By making use of acid digestion combined with UV digestion, low detection limits (0.4 mu g L-1) and full recoveries of boron could be achieved while measurements were free of spectral and non-spectral interferences. Finally, cell-associated boron in the form of 4-borono-l-phenylalanine (l-BPA) in vascular endothelial cell cultures could be determined with ICP-MS as (1.26 +/- 0.10) x 10(9) boron atoms per cell. The developed method can prove its importance for further BNCT research and elemental analysis of cell cultures. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000629283400009 |
Publication Date |
2021-01-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.379 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.379 |
| Call Number |
UA @ admin @ c:irua:177656 |
Serial |
8435 |
| Permanent link to this record |
| |
|
| |
| Author |
Kocabas, T.; Cakir, D.; Gulseren, O.; Ay, F.; Perkgoz, N.K.; Sevik, C. |
| Title |
A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
|
| Volume |
10 |
Issue |
16 |
Pages |
7803-7812 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, , due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic was obtained for all the considered materials, owing to anisotropy in frequency values and phonon group velocities calculated for these structures. However, the determined linear correlation between the anisotropy in the values of P, As, and Sb is significant. The results corresponding to the studied compound structures clearly point out that thermal (electronic) conductivity of pristine monolayers might be suppressed (improved) by alloying them with the same group elements. For instance, the room temperature of PBi along the armchair direction was predicted to be as low as 1.5 W m(-1) K-1, whereas that of P was predicted to be 21 W m(-1) K-1. In spite of the apparent differences in structural and vibrational properties, we peculiarly revealed an intriguing correlation between the values of all the considered materials as = c(1) + c(2)/m(2), in particular along the zigzag direction. Furthermore, our calculations on compound structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties. The presence of ultra-low values and high electrical conductivity (especially along the armchair direction) makes this class of monolayers promising candidates for thermoelectric applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000431030000054 |
Publication Date |
2018-03-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:193785 |
Serial |
7388 |
| Permanent link to this record |
| |
|
| |
| Author |
Sarikurt, S.; Çakir, D.; Keceli, M.; Sevik, C. |
| Title |
The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
|
| Volume |
10 |
Issue |
18 |
Pages |
8859-8868 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The newest members of a two-dimensional material family, involving transition metal carbides and nitrides (called MXenes), have garnered increasing attention due to their tunable electronic and thermal properties depending on the chemical composition and functionalization. This flexibility can be exploited to fabricate efficient electrochemical energy storage (batteries) and energy conversion (thermoelectric) devices. In this study, we calculated the Seebeck coefficients and lattice thermal conductivity values of oxygen terminated M2CO2 (where M = Ti, Zr, Hf, Sc) monolayer MXene crystals in two different functionalization configurations (model-II (MD-II) and model-III (MD-III)), using density functional theory and Boltzmann transport theory. We estimated the thermoelectric figure-of-merit, zT, of these materials by two different approaches, as well. First of all, we found that the structural model (i.e. adsorption site of oxygen atom on the surface of MXene) has a paramount impact on the electronic and thermoelectric properties of MXene crystals, which can be exploited to engineer the thermoelectric properties of these materials. The lattice thermal conductivity kappa(l), Seebeck coefficient and zT values may vary by 40% depending on the structural model. The MD-III configuration always has the larger band gap, Seebeck coefficient and zT, and smaller kappa(l) as compared to the MD-II structure due to a larger band gap, highly flat valence band and reduced crystal symmetry in the former. The MD-III configuration of Ti2CO2 and Zr2CO2 has the lowest kappa(l) as compared to the same configuration of Hf2CO2 and Sc2CO2. Among all the considered structures, the MD-II configuration of Hf2CO2 has the highest kappa(l), and Ti2CO2 and Zr2CO2 in the MD-III configuration have the lowest kappa(l). For instance, while the band gap of the MD-II configuration of Ti2CO2 is 0.26 eV, it becomes 0.69 eV in MD-III. The zT(max) value may reach up to 1.1 depending on the structural model of MXene. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000432096400055 |
Publication Date |
2018-04-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:193788 |
Serial |
8654 |
| Permanent link to this record |
| |
|
| |
| Author |
Misseeuw, L.; Krajewska, A.; Pasternak, I.; Ciuk, T.; Strupinski, W.; Reekmans, G.; Adriaensens, P.; Geldof, D.; Geldof, D.; Van Vlierberghe, S.; Thienpont, H.; Dubruelf, P.; Vermeulen, N. |
| Title |
Optical-quality controllable wet-chemical doping of graphene through a uniform, transparent and low-roughness F4-TCNQ/MEK layer |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
|
| Volume |
|
Issue |
106 |
Pages |
104491-104501 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Controllable chemical doping of graphene has already proven very useful for electronic applications, but when turning to optical and photonic applications, the additional requirement of having both a high transparency and a low surface roughness has, to our knowledge, not yet been fulfilled by any chemical dopant system reported so far. In this work, a new method that meets for the first time this opticalquality requirement while also providing efficient, controllable doping is presented. The method relies on F4-TCNQ dissolved in methyl ethyl ketone (MEK) yielding a uniform deposition after spin coating because of an extraordinary charge transfer interaction between the F4-TCNQ and MEK molecules. The formed F4-TCNQ/MEK layer exhibits a very high surface quality and optical transparency over the visible-infrared wavelength range between 550 and 1900 nm. By varying the dopant concentration of F4-TCNQ from 2.5 to 40 mg ml1 MEK, the doping effect can be controlled between Dn ¼ +5.73 1012 cm2 and +1.09 1013 cm2 for initially strongly p-type hydrogen-intercalated graphene grown on 6Hsilicon- carbide substrates, and between Dn ¼ +5.56 1012 cm2 and +1.04 1013 cm2 for initially weakly p-type graphene transferred on silicon samples. This is the first time that truly optical-quality chemical doping of graphene is demonstrated, and the obtained doping values exceed those reported before for F4-TCNQ-based graphene doping by as much as 50%. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000388111900075 |
Publication Date |
2016-10-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:136405 |
Serial |
8335 |
| Permanent link to this record |
| |
|
| |
| Author |
Lachmann, T.; van der Snickt, G.; Haschke, M.; Mantouvalou, I. |
| Title |
Combined 1D, 2D and 3D micro-XRF techniques for the analysis of illuminated manuscripts |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
|
| Volume |
31 |
Issue |
10 |
Pages |
1989-1997 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The combination of several micro-XRF analysis modes is presented for the investigation of an illuminated parchment manuscript. With a commercial instrument, conventional micro-XRF spot analysis (0D) and mapping (2D) are performed, yielding detailed lateral elemental information. Depth resolution becomes accessible by mounting an additional polycapillary lens in front of an SDD detector. Quantitative confocal depth profiles (1D) are presented as well as the full separation of the front and the backside decorations with the help of fast 3D mappings of specific areas. Only through the use of these multidimensional modes can elemental information be assigned both to lateral and depth positions, making the analysis of such heterogeneous samples feasible. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000385362200004 |
Publication Date |
2016-08-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:144755 |
Serial |
7679 |
| Permanent link to this record |
