| Records |
| Author |
Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. |
| Title |
A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
JPhys Energy |
Abbreviated Journal |
|
| Volume |
2 |
Issue |
3 |
Pages |
032006 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000569868600001 |
Publication Date  |
2020-07-16 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2515-7655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.9 |
Times cited |
|
Open Access |
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| Notes |
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Approved |
Most recent IF: 6.9; 2020 IF: NA |
| Call Number |
UA @ admin @ c:irua:193748 |
Serial |
7399 |
| Permanent link to this record |
| |
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| |
| Author |
Du, K.; Guo, L.; Peng, J.; Chen, X.; Zhou, Z.-N.; Zhang, Y.; Zheng, T.; Liang, Y.-P.; Lu, J.-P.; Ni, Z.-H.; Wang, S.-S.; Van Tendeloo, G.; Zhang, Z.; Dong, S.; Tian, H. |
| Title |
Direct visualization of irreducible ferrielectricity in crystals |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
npj Quantum Materials |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
1 |
Pages |
49-7 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
In solids, charge polarity can one-to-one correspond to spin polarity phenomenologically, e.g., ferroelectricity/ferromagnetism, antiferroelectricity/antiferromagnetism, and even dipole-vortex/magnetic-vortex, but ferrielectricity/ferrimagnetism kept telling a disparate story in microscopic level. Since the definition of a charge dipole involves more than one ion, there may be multiple choices for a dipole unit, which makes most ferrielectric orders equivalent to ferroelectric ones, i.e., this ferrielectricity is not necessary to be a real independent branch of polarity. In this work, by using the spherical aberration-corrected scanning transmission electron microscope, we visualize a nontrivial ferrielectric structural evolution in BaFe2Se3, in which the development of two polar sub-lattices is out-of-sync, for which we term it as irreducible ferrielectricity. Such irreducible ferrielectricity leads to a non-monotonic behavior for the temperature-dependent polarization, and even a compensation point in the ordered state. Our finding unambiguously distinguishes ferrielectrics from ferroelectrics in solids. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000551499400001 |
Publication Date |
2020-07-23 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2397-4648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
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Open Access |
OpenAccess |
| Notes |
; We acknowledge the National Natural Science Foundation of China (Grant Nos. 11834002, 11674055, and 11234011), National Key R&D Program of China 2017YFB0703100, and the 111 Project (Grant No. B16042). K.D. acknowledges the China Scholarship Council (CSC, No.201806320230) for sponsorship and 2019 Zhejiang University Academic Award for Outstanding Doctoral Candidates. We thank Prof. Fang Lin for providing guidance on calculating atoms position and Dr. Andrew Studer for performing neutron powder diffraction. We thank Prof. Sang-Wook Cheong, Prof. Zhigao Sheng, Prof. Qianghua Wang, Prof. Meng Wang, Prof. Renkui Zheng, Prof. Takuya Aoyama, Dr. Zhibo Yan, and Dr. Meifeng Liu for valuable discussion and/or technical help during measurements. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:171225 |
Serial |
6486 |
| Permanent link to this record |
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| |
| Author |
Marimuthu, P.; Razzokov, J.; Singaravelu, K.; Bogaerts, A. |
| Title |
Predicted Hotspot Residues Involved in Allosteric Signal Transmission in Pro-Apoptotic Peptide—Mcl1 Complexes |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Biomolecules |
Abbreviated Journal |
Biomolecules |
| Volume |
10 |
Issue |
8 |
Pages |
1114 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Mcl1 is a primary member of the Bcl–2 family—anti–apoptotic proteins (AAP)—that is overexpressed in several cancer pathologies. The apoptotic regulation is mediated through the binding of pro-apoptotic peptides (PAPs) (e.g., Bak and Bid) at the canonical hydrophobic binding groove (CBG) of Mcl1. Although all PAPs form amphipathic α-helices, their amino acid sequences vary to different degree. This sequence variation exhibits a central role in the binding partner selectivity towards different AAPs. Thus, constructing a novel peptide or small organic molecule with the ability to mimic the natural regulatory process of PAP is essential to inhibit various AAPs. Previously reported experimental binding free energies (BFEs) were utilized in the current investigation aimed to understand the mechanistic basis of different PAPs targeted to mMcl1. Molecular dynamics (MD) simulations used to estimate BFEs between mMcl1—PAP complexes using Molecular Mechanics-Generalized Born Solvent Accessible (MMGBSA) approach with multiple parameters. Predicted BFE values showed an excellent agreement with the experiment (R2 = 0.92). The van–der Waals (ΔGvdw) and electrostatic (ΔGele) energy terms found to be the main energy components that drive heterodimerization of mMcl1—PAP complexes. Finally, the dynamic network analysis predicted the allosteric signal transmission pathway involves more favorable energy contributing residues. In total, the results obtained from the current investigation may provide valuable insights for the synthesis of a novel peptide or small organic inhibitor targeting Mcl1. |
| Address |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000578895600001 |
Publication Date |
2020-07-28 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2218-273X |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
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Open Access |
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| Notes |
P.M. gratefully acknowledges the use of the bioinformatics infrastructure facility supported by Biocenter Finland and the CSC-IT Center for Science (Project: 2000461) for the computational facility; Jukka Lehtonen for the IT support; Mark Johnson (SBL) Åbo Akademi University for providing the lab support and Outi Salo-Ahen (Pharmacy) Åbo Akademi University and Olli T. Pentikäinen (Institute of Biomedicine) University of Turku, for their valuable support and discussion. |
Approved |
Most recent IF: NA |
| Call Number |
PLASMANT @ plasmant @c:irua:170486 |
Serial |
6396 |
| Permanent link to this record |
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| Author |
Alloul, A.; Wille, M.; Lucenti, P.; Bossier, P.; Van Stappen, G.; Vlaeminck, S.E. |
| Title |
Purple bacteria as added-value protein ingredient in shrimp feed : Penaeus vannamei growth performance, and tolerance against Vibrio and ammonia stress |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Aquaculture |
Abbreviated Journal |
Aquaculture |
| Volume |
530 |
Issue |
|
Pages |
735788 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Aquafeeds contain protein ingredients such as fishmeal and soybean meal, yet their production puts pressure on the environment. Finding novel protein sources such as dried microbial biomass produced on recovered or renewable resources, so-called single-cell protein or microbial protein, can contribute to a more sustainable aquaculture industry. New microbial protein sources are emerging with photoheterotrophic grown purple non‑sulfur bacteria (PNSB) showing high potential, yet research of PNSB as added-value protein ingredient is limited. This research studied their use as a protein source for the white leg shrimp (Penaeus vannamei) and investigated the shrimp's tolerance against Vibrio and ammonia stress. A 28-day shrimp feeding trial was performed with a commercial formulation without PNSB as experimental control (diet i), two pure PNSB species, namely Rhodopseudomonas palustris (diets ii-iii), Rhodobacter capsulatus (diets iv-v) at two protein inclusion levels of 5 and 11 g PNSBprotein 100 g−1 feedprotein and a PNSB enriched culture at a protein inclusion level of 11 g PNSBprotein 100 g−1 feedprotein (diet vi). For the shrimp fed with Rb. capsulatus, 5–25% higher individual weights (p < .05) and better feed conversion ratios were observed relative to the commercial diet (1.3–1.4 vs. control 1.7 g feed g−1 biomass; p < .05). The diet containing Rps. palustris at 5 g PNSBprotein 100 g−1 feedprotein inclusion also showed higher individual weights (26%, p < .05) and a better feed conversion ratio compared to the commercial feed (1.3 vs. control 1.7 g feed g−1 biomass; p < .05). The challenge test subsequent to the feeding trial showed a higher tolerance against ammonia (3 mg N L−1) for shrimp fed with Rps. palustris (survival 63–75% vs. 8% commercial diet; p < .05). For a post-feeding challenge test with Vibrio parahaemolyticus TW01, mortality rates were equal among all treatments. Yet, in vitro tests in 96-Well plates and agar spot assays showed that the PNSB species (i) Rps. palustris, (ii) Rb. capsulatus, (iii) Rb. sphaeroides, (iv) Rhodospirillum rubrum and (v) Afifella marina suppressed the pathogens V. parahaemolyticus TW01 and V. campbellii LMG 21363. Overall, this study demonstrated the potential of PNSB as an added-value protein ingredient in shrimp nursery feed. This can contribute to a circular economy, as PNSB can be cultivated on recovered or renewable resources (e.g. wastewater). |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000582169700073 |
Publication Date |
2020-08-08 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0044-8486 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.57 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.57 |
| Call Number |
UA @ admin @ c:irua:170549 |
Serial |
8429 |
| Permanent link to this record |
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| |
| Author |
Nicolas-Boluda, A.; Yang, Z.; Dobryden, I.; Carn, F.; Winckelmans, N.; Pechoux, C.; Bonville, P.; Bals, S.; Claesson, P.M.; Gazeau, F.; Pileni, M.P. |
| Title |
Intracellular fate of hydrophobic nanocrystal self-assemblies in tumor cells |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
| Volume |
30 |
Issue |
40 |
Pages |
2004274-15 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Control of interactions between nanomaterials and cells remains a biomedical challenge. A strategy is proposed to modulate the intralysosomal distribution of nanoparticles through the design of 3D suprastructures built by hydrophilic nanocrystals (NCs) coated with alkyl chains. The intracellular fate of two water-dispersible architectures of self-assembled hydrophobic magnetic NCs: hollow deformable shells (colloidosomes) or solid fcc particles (supraballs) is compared. These two self-assemblies display increased cellular uptake by tumor cells compared to dispersions of the water-soluble NC building blocks. Moreover, the self-assembly structures increase the NCs density in lysosomes and close to the lysosome membrane. Importantly, the structural organization of NCs in colloidosomes and supraballs are maintained in lysosomes up to 8 days after internalization, whereas initially dispersed hydrophilic NCs are randomly aggregated. Supraballs and colloidosomes are differently sensed by cells due to their different architectures and mechanical properties. Flexible and soft colloidosomes deform and spread along the biological membranes. In contrast, the more rigid supraballs remain spherical. By subjecting the internalized suprastructures to a magnetic field, they both align and form long chains. Overall, it is highlighted that the mechanical and topological properties of the self-assemblies direct their intracellular fate allowing the control intralysosomal density, ordering, and localization of NCs. |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000559913300001 |
Publication Date |
2020-08-27 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
19 |
Times cited |
11 |
Open Access |
Not_Open_Access |
| Notes |
; F.G. and M.P.P. contributed equally to this work. Dr. J. Teixeira from Laboratoire Leon Brillouin CEA Saclay is thanked for fruitful discussions on SAXS measurement. Dr. J.M. Guinier is thanked for cryoTEM experiments. A.N.-B. received a Ph.D. fellowship from the Institute thematique multi-organismes (ITMO) Cancer and the doctoral school Frontieres du Vivant (FdV)-Programme Bettencourt and the Fondation ARC pour la recherche sur le cancer. ; |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
| Call Number |
UA @ admin @ c:irua:171145 |
Serial |
6551 |
| Permanent link to this record |
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| |
| Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D. |
| Title |
Assessment of sulfur-functionalized MXenes for li-ion battery applications |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
124 |
Issue |
39 |
Pages |
21293-21304 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000577151900008 |
Publication Date |
2020-09-01 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
24 |
Open Access |
|
| Notes |
; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:172693 |
Serial |
6452 |
| Permanent link to this record |
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| |
| Author |
Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T. |
| Title |
Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
33 |
Issue |
1 |
Pages |
015501 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000577217600001 |
Publication Date |
2020-09-14 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.649 |
Times cited |
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Open Access |
Not_Open_Access |
| Notes |
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Approved |
Most recent IF: 2.649 |
| Call Number |
UA @ admin @ c:irua:193762 |
Serial |
8425 |
| Permanent link to this record |
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| Author |
Bottari, F.; Daems, E.; de Vries, A.-M.; Van Wielendaele, P.; Trashin, S.; Blust, R.; Sobott, F.; Madder, A.; Martins, J.C.; De Wael, K. |
| Title |
Do aptamers always bind? The need for a multifaceted analytical approach when demonstrating binding affinity between aptamer and low molecular weight compounds |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| Volume |
142 |
Issue |
46 |
Pages |
jacs.0c08691-19630 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Medical Biochemistry |
| Abstract |
In this manuscript, we compare different analytical methodologies to validate or disprove the binding capabilities of aptamer sequences. This was prompted by the lack of a universally accepted and robust quality control protocol for the characterization of aptamer performances coupled with the observation of independent yet inconsistent data sets in the literature. As an example, we chose three aptamers with a reported affinity in the nanomolar range for ampicillin, a β-lactam antibiotic, used as biorecognition elements in several detection strategies described in the literature. Application of a well-known colorimetric assay based on aggregation of gold nanoparticles (AuNPs) yielded conflicting results with respect to the original report. Therefore, ampicillin binding was evaluated in solution using isothermal titration calorimetry (ITC), native nano-electrospray ionization mass spectrometry (native nESI-MS), and 1H-nuclear magnetic resonance spectroscopy (1H NMR). By coupling the thermodynamic data obtained with ITC with the structural information on the binding event given by native nESI-MS and 1H NMR we could verify that none of the ampicillin aptamers show any specific binding with their intended target. The effect of AuNPs on the binding event was studied by both ITC and 1H NMR, again without providing positive evidence of ampicillin binding. To validate the performance of our analytical approach, we investigated two well-characterized aptamers for cocaine/quinine (MN4), chosen for its nanomolar range affinity, and l-argininamide (1OLD) to show the versatility of our approach. The results clearly indicate the need for a multifaceted analytical approach, to unequivocally establish the actual detection potential and performance of aptamers aimed at small organic molecules. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000592911000024 |
Publication Date |
2020-11-09 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0002-7863 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
15 |
Times cited |
|
Open Access |
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| Notes |
|
Approved |
Most recent IF: 15; 2020 IF: 13.858 |
| Call Number |
UA @ admin @ c:irua:173136 |
Serial |
6488 |
| Permanent link to this record |
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| Author |
Plumadore, R.; Baskurt, M.; Boddison-Chouinard, J.; Lopinski, G.; Modarresi, M.; Potasz, P.; Hawrylak, P.; Sahin, H.; Peeters, F.M.; Luican-Mayer, A. |
| Title |
Prevalence of oxygen defects in an in-plane anisotropic transition metal dichalcogenide |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
102 |
Issue |
20 |
Pages |
205408 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Atomic scale defects in semiconductors enable their technological applications and realization of different quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab initio calculations we determine the nature of defects in the anisotropic van der Waals layered semiconductor ReS2. We demonstrate the in-plane anisotropy of the lattice by directly visualizing chains of rhenium atoms forming diamond-shaped clusters. Using scanning tunneling spectroscopy we measure the semiconducting gap in the density of states. We reveal the presence of lattice defects and by comparison of their topographic and spectroscopic signatures with ab initio calculations we determine their origin as oxygen atoms absorbed at lattice point defect sites. These results provide an atomic-scale view into the semiconducting transition metal dichalcogenides, paving the way toward understanding and engineering their properties. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000587595800007 |
Publication Date |
2020-11-09 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
9 |
Open Access |
|
| Notes |
; The authors acknowledge funding from National Sciences and Engineering Research Council (NSERC) Discovery Grant No. RGPIN-2016-06717. We also acknowledge the support of the Natural Sciences and Engineering Research Council of Canada (NSERC) through QC2DM Strategic Project No. STPGP 521420. P.H. thanks uOttawa Research Chair in Quantum Theory of Materials for support. P.P. acknowledges partial financial support from National Science Center (NCN), Poland, Grant Maestro No. 2014/14/A/ST3/00654, and calculations were performed in theWroclaw Center for Networking and Supercomputing. H.S. acknowledges financial support from TUBITAK under Project No. 117F095 and from Turkish Academy of Sciences under the GEBIP program. Our computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:173525 |
Serial |
6584 |
| Permanent link to this record |
| |
|
| |
| Author |
Muys, M.; Phukan, R.; Brader, G.; Samad, A.; Moretti, M.; Haiden, B.; Pluchon, S.; Roest, K.; Vlaeminck, S.E.; Spiller, M. |
| Title |
A systematic comparison of commercially produced struvite : quantities, qualities and soil-maize phosphorus availability |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
| Volume |
756 |
Issue |
|
Pages |
143726-12 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Engineering Management (ENM) |
| Abstract |
Production of struvite (MgNH4PO4·6H2O) from waste streams is increasingly implemented to recover phosphorus (P), which is listed as a critical raw material in the European Union (EU). To facilitate EU-wide trade of P-containing secondary raw materials such as struvite, the EU issued a revised fertilizer regulation in 2019. A comprehensive overview of the supply of struvite and its quality is presently missing. This study aimed: i) to determine the current EU struvite production volumes, ii) to evaluate all legislated physicochemical characteristics and pathogen content of European struvite against newly set regulatory limits, and iii) to compare not-regulated struvite characteristics. It is estimated that in 2020, between 990 and 1250 ton P are recovered as struvite in the EU. Struvite from 24 European production plants, accounting for 30% of the 80 struvite installations worldwide was sampled. Three samples failed the physicochemical legal limits; one had a P content of <7% and three exceeded the organic carbon content of 3% dry weight (DW). Mineralogical analysis revealed that six samples had a struvite content of 80–90% DW, and 13 samples a content of >90% DW. All samples showed a heavy metal content below the legal limits. Microbiological analyses indicated that struvite may exceed certain legal limits. Differences in morphology and particle size distribution were observed for struvite sourced from digestate (rod shaped; transparent; 82 mass% < 1 mm), dewatering liquor (spherical; opaque; 65 mass% 1–2 mm) and effluent from upflow anaerobic sludge blanket reactor processing potato wastewater (spherical; opaque; 51 mass% < 1 mm and 34 mass% > 2 mm). A uniform soil-plant P-availability pattern of 3.5–6.5 mg P/L soil/d over a 28 days sampling period was observed. No differences for plant biomass yield were observed. In conclusion, the results highlight the suitability of most struvite to enter the EU fertilizer market. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000603487500029 |
Publication Date |
2020-11-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0048-9697; 1879-1026 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.9 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.9 |
| Call Number |
UA @ admin @ c:irua:173944 |
Serial |
8638 |
| Permanent link to this record |
| |
|
| |
| Author |
Kaliyappan, P.; Paulus, A.; D’Haen, J.; Samyn, P.; Uytdenhouwen, Y.; Hafezkhiabani, N.; Bogaerts, A.; Meynen, V.; Elen, K.; Hardy, A.; Van Bael, M.K. |
| Title |
Probing the impact of material properties of core-shell SiO₂@TiO₂ spheres on the plasma-catalytic CO₂ dissociation using a packed bed DBD plasma reactor |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Co2 Utilization |
Abbreviated Journal |
J Co2 Util |
| Volume |
46 |
Issue |
|
Pages |
101468 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma catalysis, a promising technology for conversion of CO2 into value-added chemicals near room temperature, is gaining increasing interest. A dielectric barrier discharge (DBD) plasma has attracted attention due to its simple design and operation at near ambient conditions, ease to implement catalysts in the plasma zone and upscaling ability to industrial applications. To improve its main drawbacks, being relatively low conversion and energy efficiency, a packing material is used in the plasma discharge zone of the reactor, sometimes decorated by a catalytic material. Nevertheless, the extent to which different properties of the packing material influence plasma performance is still largely unexplored and unknown. In this study, the particular effect of synthesis induced differences in the morphology of a TiO2 shell covering a SiO2 core packing material on the plasma conversion of CO2 is studied. TiO2 has been successfully deposited around 1.6–1.8 mm sized SiO2 spheres by means of spray coating, starting from aqueous citratoperoxotitanate(IV) precursors. Parameters such as concentration of the Ti(IV) precursor solutions and addition of a binder were found to affect the shells’ properties and surface morphology and to have a major impact on the CO2 conversion in a packed bed DBD plasma reactor. Core-shell SiO2@TiO2 obtained from 0.25 M citratoperoxotitante(IV) precursors with the addition of a LUDOX binder showed the highest CO2 conversion 37.7% (at a space time of 70 s corresponding to an energy efficiency of 2%) and the highest energy efficiency of 4.8% (at a space time of 2.5 s corresponding to a conversion of 3%). |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000634280300004 |
Publication Date |
2021-02-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2212-9820 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.292 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.292 |
| Call Number |
UA @ admin @ c:irua:175958 |
Serial |
6773 |
| Permanent link to this record |
| |
|
| |
| Author |
Demiroglu, I.; Sevik, C. |
| Title |
Extraordinary negative thermal expansion of two-dimensional nitrides : a comparative ab initio study of quasiharmonic approximation and molecular dynamics simulations |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
103 |
Issue |
8 |
Pages |
085430 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab initio MD simulations are a more elaborate method to investigate thermal expansion behavior of 2D materials than the QHA. Nevertheless, giant NTE coefficients are found for h-GaN and h-AlN within the covered temperature range 100-600 K regardless of the chosen computational method. This unusual NTE of 2D nitrides is reasoned with the out-of-plane oscillations related to the rippling behavior of the monolayers. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000620346100007 |
Publication Date |
2021-02-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:176671 |
Serial |
7956 |
| Permanent link to this record |
| |
|
| |
| Author |
Korkmaz, Y.A.; Bulutay, C.; Sevik, C. |
| Title |
k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
125 |
Issue |
13 |
Pages |
7439-7450 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000639044400045 |
Publication Date |
2021-03-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:178264 |
Serial |
8136 |
| Permanent link to this record |
| |
|
| |
| Author |
MacArthur, K.E.; Yankovich, A.B.; Béché, A.; Luysberg, M.; Brown, H.G.; Findlay, S.D.; Heggen, M.; Allen, L.J. |
| Title |
Optimizing Experimental Conditions for Accurate Quantitative Energy-Dispersive X-ray Analysis of Interfaces at the Atomic Scale |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Microscopy And Microanalysis |
Abbreviated Journal |
Microsc Microanal |
| Volume |
|
Issue |
|
Pages |
1-15 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The invention of silicon drift detectors has resulted in an unprecedented improvement in detection efficiency for energy-dispersive X-ray (EDX) spectroscopy in the scanning transmission electron microscope. The result is numerous beautiful atomic-scale maps, which provide insights into the internal structure of a variety of materials. However, the task still remains to understand exactly where the X-ray signal comes from and how accurately it can be quantified. Unfortunately, when crystals are aligned with a low-order zone axis parallel to the incident beam direction, as is necessary for atomic-resolution imaging, the electron beam channels. When the beam becomes localized in this way, the relationship between the concentration of a particular element and its spectroscopic X-ray signal is generally nonlinear. Here, we discuss the combined effect of both spatial integration and sample tilt for ameliorating the effects of channeling and improving the accuracy of EDX quantification. Both simulations and experimental results will be presented for a perovskite-based oxide interface. We examine how the scattering and spreading of the electron beam can lead to erroneous interpretation of interface compositions, and what approaches can be made to improve our understanding of the underlying atomic structure. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000664532400007 |
Publication Date |
2021-04-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1431-9276 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.891 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
The authors would like to thank Jürgen Schubert for helping to supply the sample and valuable discussions on the topic. K. E. MacArthur and M. Heggen acknowledge the Helmholtz Funding agency and the DFG (grant number HE 7192/1-2) for their financial support of this work. L. J. Allen acknowledges the support of the Alexander von Humboldt Foundation. This research was supported under the Discovery Projects funding scheme of the Australian Research Council (Projects DP140102538 and FT190100619). K.E. MacArthur, A.B. Yankovich and A. Béché acknowledge support from the European Union’s Horizon 2020 research innovation program under grant agreement No. 823717 – ESTEEM3. A.B. Yankovich also acknowledges support from the Materials Science Area of Advance at Chalmers and the Swedish Research Council (VR, under grant No: 2020-04986).; esteem3TA; esteem3reported |
Approved |
Most recent IF: 1.891 |
| Call Number |
EMAT @ emat @c:irua:178129 |
Serial |
6760 |
| Permanent link to this record |
| |
|
| |
| Author |
Zalalutdinov, M.K.; Robinson, J.T.; Fonseca, J.J.; LaGasse, S.W.; Pandey, T.; Lindsay, L.R.; Reinecke, T.L.; Photiadis, D.M.; Culbertson, J.C.; Cress, C.D.; Houston, B.H. |
| Title |
Acoustic cavities in 2D heterostructures |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
| Volume |
12 |
Issue |
1 |
Pages |
3267 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Two-dimensional (2D) materials offer unique opportunities in engineering the ultrafast spatiotemporal response of composite nanomechanical structures. In this work, we report on high frequency, high quality factor (Q) 2D acoustic cavities operating in the 50-600GHz frequency (f) range with f x Q up to 1 x 10(14). Monolayer steps and material interfaces expand cavity functionality, as demonstrated by building adjacent cavities that are isolated or strongly-coupled, as well as a frequency comb generator in MoS2/h-BN systems. Energy dissipation measurements in 2D cavities are compared with attenuation derived from phonon-phonon scattering rates calculated using a fully microscopic ab initio approach. Phonon lifetime calculations extended to low frequencies (<1THz) and combined with sound propagation analysis in ultrathin plates provide a framework for designing acoustic cavities that approach their fundamental performance limit. These results provide a pathway for developing platforms employing phonon-based signal processing and for exploring the quantum nature of phonons. Here, authors report on acoustic cavities in 2D materials operating in the 50-600GHz range and show that quality factors approach the limit set by lattice anharmonicity. Functionality expanded by heterogeneities (steps and interfaces) is demonstrated through coupled cavities and frequency comb generation. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000660772400004 |
Publication Date |
2021-06-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
12.124 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 12.124 |
| Call Number |
UA @ admin @ c:irua:179597 |
Serial |
6968 |
| Permanent link to this record |
| |
|
| |
| Author |
Charalampopoulou, E.; Lambrinou, K.; Van der Donck, T.; Paladino, B.; Di Fonzo, F.; Azina, C.; Eklund, P.; Mraz, S.; Schneider, J.M.; Schryvers, D.; Delville, R. |
| Title |
Early stages of dissolution corrosion in 316L and DIN 1.4970 austenitic stainless steels with and without anticorrosion coatings in static liquid lead-bismuth eutectic (LBE) at 500 degrees C |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Materials Characterization |
Abbreviated Journal |
Mater Charact |
| Volume |
178 |
Issue |
|
Pages |
111234 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
This work addresses the early stages (<= 1000 h) of the dissolution corrosion behavior of 316L and DIN 1.4970 austenitic stainless steels in contact with oxygen-poor (C-O < 10(-8) mass%), static liquid lead-bismuth eutectic (LBE) at 500 degrees C for 600-1000 h. The objective of this study was to determine the relative early-stage resistance of the uncoated steels to dissolution corrosion and to assess the protectiveness of select candidate coatings (Cr2AlC, Al2O3, V2AlxCy). The simultaneous exposure of steels with intended differences in microstructure and thermomechanical state showed the effects of steel grain size, density of annealing/deformation twins, and secondary precipitates on the steel dissolution corrosion behavior. The findings of this study provide recommendations on steel manufacturing with the aim of using the steels to construct Gen-IV lead-cooled fast reactors. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000752582700001 |
Publication Date |
2021-06-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1044-5803 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.714 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.714 |
| Call Number |
UA @ admin @ c:irua:186509 |
Serial |
7061 |
| Permanent link to this record |
| |
|
| |
| Author |
Karaaslan, Y.; Haskins, J.B.; Yapicioglu, H.; Sevik, C. |
| Title |
Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
| Volume |
129 |
Issue |
22 |
Pages |
224304 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Efficient thermal transport control is a fundamental issue for electronic device applications such as information, communication, and energy storage technologies in modern electronics in order to achieve desired thermal conditions. Structural defects in materials provide a mechanism to adjust the thermal transport properties of these materials on demand. In this context, the effect of structural defects on lattice thermal conductivities of two-dimensional hexagonal binary group-III nitride (XN, X = B, Al, and Ga) semiconductors is systematically investigated by means of classical molecular dynamics simulations performed with recently developed transferable inter-atomic potentials accurately describing defect energies. Here, two different Green-Kubo based approaches and another approach based on non-equilibrium molecular dynamics are compared in order to get an overall understanding. Our investigation clearly shows that defect concentrations of 3% decrease the thermal conductivity of systems containing these nitrites up to 95%. Results hint that structural defects can be used as effective adjustment parameters in controlling thermal transport properties in device applications associated with these materials. Published under an exclusive license by AIP Publishing. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000692024300001 |
Publication Date |
2021-06-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.068 |
| Call Number |
UA @ admin @ c:irua:181618 |
Serial |
8096 |
| Permanent link to this record |
| |
|
| |
| Author |
Dey, A.; Ye, J.; De, A.; Debroye, E.; Ha, S.K.; Bladt, E.; Kshirsagar, A.S.; Wang, Z.; Yin, J.; Wang, Y.; Quan, L.N.; Yan, F.; Gao, M.; Li, X.; Shamsi, J.; Debnath, T.; Cao, M.; Scheel, M.A.; Kumar, S.; Steele, J.A.; Gerhard, M.; Chouhan, L.; Xu, K.; Wu, X.-gang; Li, Y.; Zhang, Y.; Dutta, A.; Han, C.; Vincon, I.; Rogach, A.L.; Nag, A.; Samanta, A.; Korgel, B.A.; Shih, C.-J.; Gamelin, D.R.; Son, D.H.; Zeng, H.; Zhong, H.; Sun, H.; Demir, H.V.; Scheblykin, I.G.; Mora-Sero, I.; Stolarczyk, J.K.; Zhang, J.Z.; Feldmann, J.; Hofkens, J.; Luther, J.M.; Perez-Prieto, J.; Li, L.; Manna, L.; Bodnarchuk, M., I; Kovalenko, M., V; Roeffaers, M.B.J.; Pradhan, N.; Mohammed, O.F.; Bakr, O.M.; Yang, P.; Muller-Buschbaum, P.; Kamat, P., V; Bao, Q.; Zhang, Q.; Krahne, R.; Galian, R.E.; Stranks, S.D.; Bals, S.; Biju, V.; Tisdale, W.A.; Yan, Y.; Hoye, R.L.Z.; Polavarapu, L. |
| Title |
State of the art and prospects for Halide Perovskite Nanocrystals |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
| Volume |
15 |
Issue |
7 |
Pages |
10775-10981 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Metal-halide perovskites have rapidly emerged as one of the most promising materials of the 21st century, with many exciting properties and great potential for a broad range of applications, from photovoltaics to optoelectronics and photocatalysis. The ease with which metal-halide perovskites can be synthesized in the form of brightly luminescent colloidal nanocrystals, as well as their tunable and intriguing optical and electronic properties, has attracted researchers from different disciplines of science and technology. In the last few years, there has been a significant progress in the shape-controlled synthesis of perovskite nanocrystals and understanding of their properties and applications. In this comprehensive review, researchers having expertise in different fields (chemistry, physics, and device engineering) of metal-halide perovskite nanocrystals have joined together to provide a state of the art overview and future prospects of metal-halide perovskite nanocrystal research. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000679406500006 |
Publication Date |
2021-06-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
13.942 |
Times cited |
538 |
Open Access |
OpenAccess |
| Notes |
E.D. and J.H. acknowledge financial support from the Research FoundationFlanders (FWO Grant Nos. S002019N, G.0B39.15, G.0B49.15, G.0962.13, G098319N, and ZW15_09-GOH6316), the Research Foundation Flanders postdoctoral fellowships to J.A.S. and E.D. (FWO Grant Nos. 12Y7218N and 12O3719N, respectively), |
Approved |
Most recent IF: 13.942 |
| Call Number |
UA @ admin @ c:irua:180553 |
Serial |
6846 |
| Permanent link to this record |
| |
|
| |
| Author |
Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
| Title |
Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
125 |
Issue |
26 |
Pages |
14409-14415 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000672734100027 |
Publication Date |
2021-06-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:179850 |
Serial |
7719 |
| Permanent link to this record |
| |
|
| |
| Author |
Weiβ, R.; Gritsch, S.; Brader, G.; Nikolic, B.; Spiller, M.; Santolin, J.; Weber, H.K.; Schwaiger, N.; Pluchon, S.; Dietel, K.; Guebitz, G.; Nyanhongo, G. |
| Title |
A biobased, bioactive, low CO₂ impact coating for soil improvers |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
| Volume |
23 |
Issue |
17 |
Pages |
6501-6514 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Lignosulfonate-based bioactive coatings as soil improvers for lawns were developed using laccase as a biocatalyst. Incorporation of glycerol, xylitol and sorbitol as plasticizers considerably reduced the brittleness of the synthesized coatings of marine carbonate granules while thermal enzyme inactivation at 100 degrees C enabled the production of stable coatings. Heat inactivation produced stable coatings with a molecular weight of 2000 kDa and a viscosity of 4.5 x 10(-3) Pas. The desired plasticity for the spray coating of soil improver granules was achieved by the addition of 2.7% of xylitol. Agriculture beneficial microorganisms (four different Bacillus species) were integrated into the coatings. The stable coatings protected the marine calcium carbonate granules, maintained the viability of the microorganisms and showed no toxic effects on the germination and growth of model plants including corn, wheat, salad, and tomato despite a slight delay in germination. Moreover, the coatings reduced the dust formation of soil improvers by 70%. CO2 emission analysis showed potential for the reduction of up to 3.4 kg CO2-eq. kg(-1) product, making it a viable alternative to fossil-based coatings. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000683056500001 |
Publication Date |
2021-08-09 |
| 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; WoS citing articles |
| Impact Factor |
9.125 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 9.125 |
| Call Number |
UA @ admin @ c:irua:180511 |
Serial |
7558 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Winckel, T.; Cools, J.; Vlaeminck, S.E.; Joos, P.; Van Meenen, E.; Borregán-Ochando, E.; Van Den Steen, K.; Geerts, R.; Vandermoere, F.; Blust, R. |
| Title |
Towards harmonization of water quality management : a comparison of chemical drinking water and surface water quality standards around the globe |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Environmental Management |
Abbreviated Journal |
J Environ Manage |
| Volume |
298 |
Issue |
|
Pages |
113447-12 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Centre for Research on Environmental and Social Change |
| Abstract |
Water quality standards (WQS) set the legal definition for safe and desirable water. WQS impose regulatory concentration limits to act as a jurisdiction-specific legislative risk-management tool. Despite its importance in shaping a universal definition of safe, clean water, little information exists with respect to (dis)similarity of chemical WQS worldwide. Therefore, this paper compares chemical WQS for drinking and surface water matrices in eight jurisdictions representing a global geographic distribution: Australia, Brazil, Canada, China, the European Union, the region of Flanders in Belgium, the United States of America, and South Africa. The World Health Organization's list is used as a reference for drinking water standards. Sørensen–Dice indices (SDI) showed little qualitative similarity in the compounds that are regulated in drinking water (median SDI = 40%) and surface water (median SDI = 33%), indicating that the heterogeneity within a matrix is substantial at the level of the standard. Quantitative similarity for matching standards was higher than the qualitative per Kendall correlation (median = 0.73 and 0.58 for drinking water and surface water respectively), yet variance observed within standards remained inexplicably high for organic compounds. Variations in WQS were more pronounced for organic compounds. Most differences cannot be easily explained from a toxicological or risk-based point-of-view. Historical development, ease of measurement, and (toxicological) knowledge gaps on the risk of a vast number of organic compounds are theorized to be the drivers. Therefore, this study argues for a more tailored, risk-based approach in which standards incorporated into water safety plans are dynamically set for compounds that are persistent and could pose a risk for human health and/or aquatic ecosystems. Global variations in WQS should therefore not necessarily be avoided but rather globally harmonized with enough flexibility to ensure a global, up-to-date definition of safe and desirable water everywhere. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000700577400005 |
Publication Date |
2021-08-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0301-4797 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.01 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.01 |
| Call Number |
UA @ admin @ c:irua:180765 |
Serial |
8681 |
| Permanent link to this record |
| |
|
| |
| Author |
Chernozem, R., V; Romanyuk, K.N.; Grubova, I.; Chernozem, P., V.; Surmeneva, M.A.; Mukhortova, Y.R.; Wilhelm, M.; Ludwig, T.; Mathur, S.; Kholkin, A.L.; Neyts, E.; Parakhonskiy, B.; Skirtach, A.G.; Surmenev, R.A. |
| Title |
Enhanced piezoresponse and surface electric potential of hybrid biodegradable polyhydroxybutyrate scaffolds functionalized with reduced graphene oxide for tissue engineering |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Nano Energy |
Abbreviated Journal |
Nano Energy |
| Volume |
89 |
Issue |
B |
Pages |
106473 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Piezoelectricity is considered to be one of the key functionalities in biomaterials to boost bone tissue regeneration, however, integrating biocompatibility, biodegradability and 3D structure with pronounced piezoresponse remains a material challenge. Herein, novel hybrid biocompatible 3D scaffolds based on biodegradable poly(3-hydroxybutyrate) (PHB) and reduced graphene oxide (rGO) flakes have been developed. Nanoscale insights revealed a more homogenous distribution and superior surface potential values of PHB fibers (33 +/- 29 mV) with increasing rGO content up to 1.0 wt% (314 +/- 31 mV). The maximum effective piezoresponse was detected at 0.7 wt% rGO content, demonstrating 2.5 and 1.7 times higher out-of-plane and in-plane values, respectively, than that for pure PHB fibers. The rGO addition led to enhanced zigzag chain formation between paired lamellae in PHB fibers. In contrast, a further increase in rGO content reduced the alpha-crystal size and prevented zigzag chain conformation. A corresponding model explaining structural and molecular changes caused by rGO addition in electrospun PHB fibers is proposed. In addition, finite element analysis revealed a negligible vertical piezoresponse compared to lateral piezoresponse in uniaxially oriented PHB fibers based on alpha-phase (P2(1)2(1)2(1) space group). Thus, the present study demonstrates promising results for the development of biodegradable hybrid 3D scaffolds with an enhanced piezoresponse for various tissue engineering applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000703592700002 |
Publication Date |
2021-08-31 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2211-2855 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
12.343 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 12.343 |
| Call Number |
UA @ admin @ c:irua:182579 |
Serial |
7914 |
| 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 |
Zhang, T.; Schilling, W.; Khan, S.U.; Ching, H.Y.V.; Lu, C.; Chen, J.; Jaworski, A.; Barcaro, G.; Monti, S.; De Wael, K.; Slabon, A.; Das, S. |
| Title |
Atomic-level understanding for the enhanced generation of hydrogen peroxide by the introduction of an aryl amino group in polymeric carbon nitrides |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
| Volume |
11 |
Issue |
22 |
Pages |
14087-14101 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| Abstract |
Heterogeneous catalysts are often & ldquo;black boxes & rdquo; due to the insufficient understanding of the detailed mechanisms at the catalytic sites. An atomic-level elucidation of the processes taking place in those regions is, thus, mandatory to produce robust and selective heterogeneous catalysts. We have improved the description of the whole reactive scenario for polymeric carbon nitrides (PCN) by combining atomic-level characterizations with magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) spectroscopy, classical reactive molecular dynamics (RMD) simulations, and quantum chemistry (QC) calculations. We disclose the structure & minus;property relationships of an ad hoc modified PCN by inserting an aryl amino group that turned out to be very efficient for the production of H2O2. The main advancement of this work is the development of a difluoromethylene-substituted aryl amino PCN to generate H2O2 at a rate of 2.0 mM & middot;h & minus;1 under the irradiation of household blue LEDs and the identification of possible active catalytic sites with the aid of 15N and 19F MAS solid-state NMR without using any expensive labeling reagent. RMD simulations and QC calculations confirm and further extend the experimental descriptions by revealing the role and locations of the identified functionalities, namely, NH linkers, & minus;NH2 terminal groups, and difluoromethylene units, reactants, and products. <comment>Superscript/Subscript Available</comment |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000758012900020 |
Publication Date |
2021-11-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2155-5435 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
10.614 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 10.614 |
| Call Number |
UA @ admin @ c:irua:187276 |
Serial |
7534 |
| Permanent link to this record |
| |
|
| |
| Author |
Windels, S.; Diefenhardt, T.; Jain, N.; Marquez, C.; Bals, S.; Schlummer, M.; De Vos, D.E. |
| Title |
Catalytic upcycling of PVC waste-derived phthalate esters into safe, hydrogenated plasticizers |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Green chemistry : cutting-edge research for a greener sustainable future |
Abbreviated Journal |
Green Chem |
| Volume |
24 |
Issue |
2 |
Pages |
754-766 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Recycling of end-of-life polyvinyl chloride (PVC) calls for solutions to deal with the vast amounts of harmful phthalate plasticizers that have historically been incorporated in PVC. Here, we report on the upcycling of such waste-extracted phthalate esters into analogues of the much safer diisononyl 1,2-cyclohexanedicarboxylate plasticizer (DINCH), via a catalytic one-pot (trans)esterification-hydrogenation process. For most of the virgin phthalates, Ru/Al2O3 is a highly effective hydrogenation catalyst, yielding >99% ring-hydrogenated products under mild reaction conditions (0.1 mol% Ru, 80 degrees C, 50 bar H-2). However, applying this reaction to PVC-extracted phthalates proved problematic, (1) as benzyl phthalates are hydrogenolyzed to benzoic acids that inhibit the Ru-catalyst, and (2) because impurities in the plasticizer extract (PVC, sulfur) further retard the hydrogenation. These complications were solved by coupling the hydrogenation to an in situ (trans)esterification with a higher alcohol, and by pretreating the extract with an activated carbon adsorbent. In this way, a real phthalate extract obtained from post-consumer PVC waste was eventually completely (>99%) hydrogenated to phthalate-free, cycloaliphatic plasticizers. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000726865200001 |
Publication Date |
2021-11-30 |
| 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; WoS citing articles |
| Impact Factor |
9.8 |
Times cited |
8 |
Open Access |
Not_Open_Access |
| Notes |
This project has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under grant agreement no. 821366 (programma acronym: Circular Flooring). D. E. D. V. thanks FWO for project funding (SBO project S001819N Triple Cycle); N. J. and S. B. acknowledge the financial support from FWO and FNRS (EOS 30489208). Finally, the authors also thank S. Smolders for assistance with the TGA-MS experiments and D. Paredaens for his experimental contribution |
Approved |
Most recent IF: 9.8 |
| Call Number |
UA @ admin @ c:irua:184746 |
Serial |
6958 |
| Permanent link to this record |
| |
|
| |
| Author |
Laroussi, M.; Bekeschus, S.; Keidar, M.; Bogaerts, A.; Fridman, A.; Lu, X.; Ostrikov, K.; Hori, M.; Stapelmann, K.; Miller, V.; Reuter, S.; Laux, C.; Mesbah, A.; Walsh, J.; Jiang, C.; Thagard, S.M.; Tanaka, H.; Liu, D.; Yan, D.; Yusupov, M. |
| Title |
Low-Temperature Plasma for Biology, Hygiene, and Medicine: Perspective and Roadmap |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
IEEE transactions on radiation and plasma medical sciences |
Abbreviated Journal |
IEEE Trans. Radiat. Plasma Med. Sci. |
| Volume |
6 |
Issue |
2 |
Pages |
127-157 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma, the fourth and most pervasive state of matter in the visible universe, is a fascinating medium that is connected to the beginning of our universe itself. Man-made plasmas are at the core of many technological advances that include the fabrication of semiconductor devices, which enabled the modern computer and communication revolutions. The introduction of low temperature, atmospheric pressure plasmas to the biomedical field has ushered a new revolution in the healthcare arena that promises to introduce plasma-based therapies to combat some thorny and long-standing medical challenges. This article presents an overview of where research is at today and discusses innovative concepts and approaches to overcome present challenges and take the field to the next level. It is written by a team of experts who took an in-depth look at the various applications of plasma in hygiene, decontamination, and medicine, made critical analysis, and proposed ideas and concepts that should help the research community focus their efforts on clear and practical steps necessary to keep the field advancing for decades to come. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000750257400005 |
Publication Date |
2021-12-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-7311 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
Research Foundation—Flanders, 1200219N ; |
Approved |
Most recent IF: NA |
| Call Number |
PLASMANT @ plasmant @c:irua:185875 |
Serial |
6907 |
| Permanent link to this record |
| |
|
| |
| Author |
Lu, W.; Cui, W.; Zhao, W.; Lin, W.; Liu, C.; Van Tendeloo, G.; Sang, X.; Zhao, W.; Zhang, Q. |
| Title |
In situ atomistic insight into magnetic metal diffusion across Bi0.5Sb1.5Te3 quintuple layers |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Advanced Materials Interfaces |
Abbreviated Journal |
Adv Mater Interfaces |
| Volume |
|
Issue |
|
Pages |
2102161 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Diffusion and occupancy of magnetic atoms in van der Waals (VDW) layered materials have significant impact on applications such as energy storage, thermoelectrics, catalysis, and topological phenomena. However, due to the weak VDW bonding, most research focus on in-plane diffusion within the VDW gap, while out-of-plane diffusion has rarely been reported. Here, to investigate out-of-plane diffusion in VDW-layered Bi2Te3-based alloys, a Ni/Bi0.5Sb1.5Te3 heterointerface is synthesized by depositing magnetic Ni metal on a mechanically exfoliated Bi0.5Sb1.5Te3 (0001) substrate. Diffusion of Ni atoms across the Bi0.5Sb1.5Te3 quintuple layers is directly observed at elevated temperatures using spherical-aberration-corrected scanning transmission electron microscopy (STEM). Density functional theory calculations demonstrate that the diffusion energy barrier of Ni atoms is only 0.31-0.45 eV when they diffuse through Te-3(Bi, Sb)(3) octahedron chains. Atomic-resolution in situ STEM reveals that the distortion of the Te-3(Bi, Sb)(3) octahedron, induced by the Ni occupancy, drives the formation of coherent NiM (M = Bi, Sb, Te) at the heterointerfaces. This work can lead to new strategies to design novel thermoelectric and topological materials by introducing magnetic dopants to VDW-layered materials. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000751742300001 |
Publication Date |
2022-02-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2196-7350 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.4 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 5.4 |
| Call Number |
UA @ admin @ c:irua:186421 |
Serial |
6960 |
| 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. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000766791000001 |
Publication Date |
2022-02-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.3 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.3 |
| Call Number |
UA @ admin @ c:irua:187184 |
Serial |
7164 |
| Permanent link to this record |
| |
|
| |
| Author |
Poulain, R.; Lumbeeck, G.; Hunka, J.; Proost, J.; Savolainen, H.; Idrissi, H.; Schryvers, D.; Gauquelin, N.; Klein, A. |
| Title |
Electronic and chemical properties of nickel oxide thin films and the intrinsic defects compensation mechanism |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
ACS applied electronic materials |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
6 |
Pages |
2718-2728 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Although largely studied, contradictory results on nickel oxide (NiO) properties can be found in the literature. We herein propose a comprehensive study that aims at leveling contradictions related to NiO materials with a focus on its conductivity, surface properties, and the intrinsic charge defects compensation mechanism with regards to the conditions preparation. The experiments were performed by in situ photo-electron spectroscopy, electron energy loss spectroscopy, and optical as well as electrical measurements on polycrystalline NiO thin films prepared under various preparation conditions by reactive sputtering. The results show that surface and bulk properties were strongly related to the deposition temperature with in particular the observation of Fermi level pinning, high work function, and unstable oxygen-rich grain boundaries for the thin films produced at room temperature but not at high temperature (>200 degrees C). Finally, this study provides substantial information about surface and bulk NiO properties enabling to unveil the origin of the high electrical conductivity of room temperature NiO thin films and also for supporting a general electronic charge compensation mechanism of intrinsic defects according to the deposition temperature. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000819431200001 |
Publication Date |
2022-06-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2637-6113 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:189555 |
Serial |
7081 |
| Permanent link to this record |
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| Author |
Hendrickx, M.; Paulus, A.; Kirsanova, M.A.; Van Bael, M.K.; Abakumov, A.M.; Hardy, A.; Hadermann, J. |
| Title |
The influence of synthesis method on the local structure and electrochemical properties of Li-rich/Mn-rich NMC cathode materials for Li-Ion batteries |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
| Volume |
12 |
Issue |
13 |
Pages |
2269-18 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Electrochemical energy storage plays a vital role in combating global climate change. Nowadays lithium-ion battery technology remains the most prominent technology for rechargeable batteries. A key performance-limiting factor of lithium-ion batteries is the active material of the positive electrode (cathode). Lithium- and manganese-rich nickel manganese cobalt oxide (LMR-NMC) cathode materials for Li-ion batteries are extensively investigated due to their high specific discharge capacities (>280 mAh/g). However, these materials are prone to severe capacity and voltage fade, which deteriorates the electrochemical performance. Capacity and voltage fade are strongly correlated with the particle morphology and nano- and microstructure of LMR-NMCs. By selecting an adequate synthesis strategy, the particle morphology and structure can be controlled, as such steering the electrochemical properties. In this manuscript we comparatively assessed the morphology and nanostructure of LMR-NMC (Li1.2Ni0.13Mn0.54Co0.13O2) prepared via an environmentally friendly aqueous solution-gel and co-precipitation route, respectively. The solution-gel (SG) synthesized material shows a Ni-enriched spinel-type surface layer at the {200} facets, which, based on our post-mortem high-angle annual dark-field scanning transmission electron microscopy and selected-area electron diffraction analysis, could partly explain the retarded voltage fade compared to the co-precipitation (CP) synthesized material. In addition, deviations in voltage fade and capacity fade (the latter being larger for the SG material) could also be correlated with the different particle morphology obtained for both materials. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000824547500001 |
Publication Date |
2022-07-01 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2079-4991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.3 |
Times cited |
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Open Access |
Not_Open_Access |
| Notes |
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Approved |
Most recent IF: 5.3 |
| Call Number |
UA @ admin @ c:irua:189591 |
Serial |
7098 |
| Permanent link to this record |
