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Author |
Albrecht, W.; Bals, S. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Fast Electron Tomography for Nanomaterials |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
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Issue |
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Pages |
acs.jpcc.0c08939 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Electron tomography (ET) has become a well-established technique to visualize nanomaterials in three dimensions. A vast richness in information can be gained by ET, but the conventional acquisition of a tomography series is an inherently slow process on the order of 1 h. The slow acquisition limits the applicability of ET for monitoring dynamic processes or visualizing nanoparticles, which are sensitive to the electron beam. In this Perspective, we summarize recent work on the development of emerging experimental and computational schemes to enhance the data acquisition process. We particularly focus on the application of these fast ET techniques for beam-sensitive materials and highlight insight into dynamic transformations of nanoparticles under external stimuli, which could be gained by fast in situ ET. Moreover, we discuss challenges and possible solutions for simultaneously increasing the speed and quality of fast ET. |
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Wos |
000608876900003 |
Publication Date |
2020-11-27 |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
26 |
Open Access |
OpenAccess |
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Notes |
H2020 Research Infrastructures, 823717 ; H2020 European Research Council, 815128 ; The authors acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grant No. 815128-REALNANO) and the European Commission (EUSMI). The authors furthermore acknowledge funding from the European Union’s Horizon 2020 research and innovation program, ESTEEM3. The authors also acknowledge contributions from all co-workers that have contributed over the years: J. Batenburg and co-workers, A. Béché, E. Bladt, L. Liz-Marzán and co-workers, H. Pérez Garza and co-workers, A. Skorikov, S. Skrabalak and co-workers, S. Van Aert, A. van Blaaderen and co-workers, H. Vanrompay, and J. Verbeeck.; sygma |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
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Call Number |
EMAT @ emat @c:irua:173965 |
Serial |
6656 |
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Permanent link to this record |
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Author |
Salzmann, B.B.V.; Wit, J. de; Li, C.; Arenas-Esteban, D.; Bals, S.; Meijerink, A.; Vanmaekelbergh, D. |
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Title |
Two-Dimensional CdSe-PbSe Heterostructures and PbSe Nanoplatelets: Formation, Atomic Structure, and Optical Properties |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
126 |
Issue |
3 |
Pages |
1513-1522 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Wos |
000744909200001 |
Publication Date |
2022-01-27 |
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1932-7447 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
12 |
Open Access |
OpenAccess |
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Notes |
H. Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. T. Prins is kindly acknowledged for useful discussions. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO Grant No. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced Grant 692691 “First Step”. J.W. and A.M. acknowledge financial support from the project CHEMIE.PGT.2019.004 of TKI/ Topsector Chemie, which is partly financed by the Dutch NWO. S.B, C.L., and D.A.E. acknowledge financial support from the European ERC Council, ERC Consolidator Grant realnano No. 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant No. 731019 (EUSMI). sygmaSB |
Approved |
Most recent IF: 3.7 |
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Call Number |
EMAT @ emat @c:irua:185454 |
Serial |
6953 |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
126 |
Issue |
34 |
Pages |
14460-14469 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment |
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Wos |
000859545200001 |
Publication Date |
2022-08-17 |
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1932-7447; 1932-7455 |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:191469 |
Serial |
7268 |
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Permanent link to this record |
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Author |
dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M. |
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Title |
Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
126 |
Issue |
45 |
Pages |
19519-19531 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues. |
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Wos |
000883021700001 |
Publication Date |
2022-11-04 |
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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 |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
10 |
Open Access |
Not_Open_Access |
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Notes |
The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) . |
Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:192104 |
Serial |
7311 |
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Permanent link to this record |
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Author |
Gjerding, M.N.; Cavalcante, L.S.R.; Chaves, A.; Thygesen, K.S. |
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Title |
Efficient Ab initio modeling of dielectric screening in 2D van der Waals materials : including phonons, substrates, and doping |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
124 |
Issue |
21 |
Pages |
11609-11616 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The quantum electrostatic heterostructure (QEH) model allows for efficient computation of the dielectric screening properties of layered van der Waals (vdW)-bonded heterostructures in terms of the dielectric functions of the individual two-dimensional (2D) layers. Here, we extend the QEH model by including (1) contributions to the dielectric function from infrared active phonons in the 2D layers, (2) screening from homogeneous bulk substrates, and (3) intraband screening from free carriers in doped 2D semiconductor layers. We demonstrate the potential of the extended QEH model by calculating the dispersion of coupled phonons in multilayer stacks of hexagonal boron-nitride (hBN), the strong hybridization of plasmons and optical phonons in graphene/hBN heterostructures, the effect of substrate screening on the exciton series of monolayer MoS2, and the properties of hyperbolic plasmons in a doped phosphorene sheet. The new QEH code is distributed as a Python package with a simple command line interface and a comprehensive library of dielectric building blocks for the most common 2D materials, providing an efficient open platform for dielectric modeling of realistic vdW heterostructures. |
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Wos |
000614615900022 |
Publication Date |
2020-05-04 |
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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 |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:176187 |
Serial |
7852 |
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Permanent link to this record |
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Author |
Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J. |
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Title |
Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
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Volume |
127 |
Issue |
11 |
Pages |
5395-5407 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments. |
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Wos |
000971346700001 |
Publication Date |
2023-03-14 |
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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 |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:196071 |
Serial |
8525 |
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Permanent link to this record |
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Author |
Kavak, S.; Kadu, A.A.; Claes, N.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Batenburg, K.J.; Bals, S. |
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Title |
Quantitative 3D Investigation of Nanoparticle Assemblies by Volumetric Segmentation of Electron Tomography Data Sets |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
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Volume |
127 |
Issue |
20 |
Pages |
9725-9734 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Morphological characterization of nanoparticle assemblies and hybrid nanomaterials is critical in determining their structure-property relationships as well as in the development of structures with desired properties. Electron tomography has become a widely utilized technique for the three-dimensional characterization of nanoparticle assemblies. However, the extraction of quantitative morphological parameters from the reconstructed volume can be a complex and labor-intensive task. In this study, we aim to overcome this challenge by automating the volumetric segmentation process applied to three-dimensional reconstructions of nanoparticle assemblies. The key to enabling automated characterization is to assess the performance of different volumetric segmentation methods in accurately extracting predefined quantitative descriptors for morphological characterization. In our methodology, we compare the quantitative descriptors obtained through manual segmentation with those obtained through automated segmentation methods, to evaluate their accuracy and effectiveness. To show generality, our study focuses on the characterization of assemblies of CdSe/CdS quantum dots, gold nanospheres and CdSe/CdS encapsulated in polymeric micelles, and silica-coated gold nanorods decorated with both CdSe/CdS or PbS quantum dots. We use two unsupervised segmentation algorithms: the watershed transform and the spherical Hough transform. Our results demonstrate that the choice of automated segmentation method is crucial for accurately extracting the predefined quantitative descriptors. Specifically, the spherical Hough transform exhibits superior performance in accurately extracting quantitative descriptors, such as particle size and interparticle distance, thereby allowing for an objective, efficient, and reliable volumetric segmentation of complex nanoparticle assemblies. |
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Wos |
000991752700001 |
Publication Date |
2023-05-25 |
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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 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1181122N ; Horizon 2020 Framework Programme, 861950 ; H2020 European Research Council, 815128 ; |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
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Call Number |
EMAT @ emat @c:irua:196971 |
Serial |
8793 |
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Permanent link to this record |
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Author |
Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V. |
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Title |
Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
127 |
Issue |
48 |
Pages |
23400-23411 |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability. |
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Wos |
001116862000001 |
Publication Date |
2023-12-07 |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
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Call Number |
EMAT @ emat @c:irua:202124 |
Serial |
8985 |
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Permanent link to this record |
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Author |
Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. |
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Title |
Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
127 |
Issue |
47 |
Pages |
23023-23033 |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. |
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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 |
001111637100001 |
Publication Date |
2023-11-30 |
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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 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
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Call Number |
EMAT @ emat @c:irua:201671 |
Serial |
8974 |
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Permanent link to this record |
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Author |
Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation |
Type |
A1 Journal Article |
|
Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
|
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Volume |
128 |
Issue |
21 |
Pages |
8611-8620 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA)
density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface
reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption
and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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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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Wos |
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Publication Date |
2024-05-30 |
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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 |
ISBN |
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Additional Links |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.7 |
Times cited |
|
Open Access |
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Notes |
H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9248 |
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Permanent link to this record |
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Author |
Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Journal Of Physical Chemistry B |
Abbreviated Journal |
J Phys Chem B |
|
|
Volume |
124 |
Issue |
6 |
Pages |
1082-1089 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments. |
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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 |
000512222500015 |
Publication Date |
2020-02-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
|
|
ISSN |
1520-6106 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.3 |
Times cited |
|
Open Access |
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Notes |
We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. |
Approved |
Most recent IF: 3.3; 2020 IF: 3.177 |
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Call Number |
PLASMANT @ plasmant @c:irua:166488 |
Serial |
6340 |
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Permanent link to this record |
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Author |
Cassiers, K.; van der Voort, P.; Linssen, T.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
A counterion-catalyzed (S0H+)(X-I+) pathway toward heat- and steam-stable mesostructured silica assembled from amines in acidic conditions |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
|
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Volume |
107 |
Issue |
16 |
Pages |
3690-3696 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
An alternative pathway to assemble mesoporous molecular sieve silicas is developed using nonionic alkylamines and N,N-dimethylalkylamines (SO) as structure-directing agents in acidic conditions. The synthesized mesostructures possess wormhole-like frameworks with pore sizes and pore volumes in the range of 20-90 Angstrom and 0.5-1.3 cm(3)/g, respectively. The formation of the mesophase is controlled by a counterion-mediated mechanism of the type (S(0)H(+))(X(-)I(+)), where S(0)H(+) are protonated water molecules that are hydrogen bonded to the lone electron pairs on the amine surfactant headgroups (S(0)H(+)), X(-) is the counteranion originating from the acid, and I(+) are the positively charged (protonated) silicate species. We found that the stronger the ion X(-) is bonded to S(0)H(+), the more it catalyzes the silica condensation into (S(0)H(+))(X(-)I(+)). Br(-) is shown to be a strong binding anion and therefore a fast silica polymerization promoter compared to Cl(-) resulting in the formation of a higher quality mesophase for the Br(-) syntheses. We also showed that the polymerization rate of the silica, dictated by the counterion, controls the morphology of the mesostructures from nonuniform agglomerated blocks in the case of Br(-) syntheses to spherical particles for the Cl(-) syntheses. Next to many benefits such as low temperature, short synthesis time, and the use of inexpensive, nontoxic, and easily extractable amine templates, the developed materials have a remarkable higher thermal and hydrothermal stability compared to hexagonal mesoporous silica, which is also prepared with nonionic amines but formed through the S(0)I(0) mechanism. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000182350200005 |
Publication Date |
2003-04-17 |
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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 |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.177 |
Times cited |
9 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 3.177; 2003 IF: 3.679 |
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Call Number |
UA @ lucian @ c:irua:103300 |
Serial |
24 |
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Permanent link to this record |
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Author |
Collart, O.; Cool, P.; van der Voort, P.; Meynen, V.; Vansant, E.F.; Houthoofd, K.J.; Grobet, P.J.; Lebedev, O.I.; Van Tendeloo, G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Aluminum incorporation into MCM-48 toward the creation of Brønsted acidity |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
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Volume |
108 |
Issue |
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Pages |
13905-13912 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000224164000003 |
Publication Date |
2004-09-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.177 |
Times cited |
13 |
Open Access |
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Notes |
Fwo; Iuap P5/01 |
Approved |
Most recent IF: 3.177; 2004 IF: 3.834 |
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Call Number |
UA @ lucian @ c:irua:49014 |
Serial |
92 |
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Permanent link to this record |
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Author |
Howard, I.A.; Zutterman, F.; Deroover, G.; Lamoen, D.; van Alsenoy, C. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Approaches to calculation of exciton interaction energies for a molecular dimer |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Journal Of Physical Chemistry B |
Abbreviated Journal |
J Phys Chem B |
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Volume |
108 |
Issue |
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Pages |
19155-19162 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000225695100015 |
Publication Date |
2004-12-09 |
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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 |
1520-6106;1520-5207; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.177 |
Times cited |
35 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.177; 2004 IF: 3.834 |
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Call Number |
UA @ lucian @ c:irua:50259 |
Serial |
147 |
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Permanent link to this record |
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Author |
Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Frantti, J.; Lebedev, O.I.; Churagulov, B.R.; Van Tendeloo, G.; Yoshimura, M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
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Volume |
110 |
Issue |
9 |
Pages |
4030-4038 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000235944500033 |
Publication Date |
2006-03-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.177 |
Times cited |
234 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.177; 2006 IF: 4.115 |
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Call Number |
UA @ lucian @ c:irua:56988 |
Serial |
1540 |
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Permanent link to this record |
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Author |
Liu, S.; Cool, P.; Collart, O.; van der Voort, P.; Vansant, E.F.; Lebedev, O.I.; Van Tendeloo, G.; Jiang, M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
The influence of the alcohol concentration on the structural ordering of mesoporous silica: cosurfactant versus cosolvent |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
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Volume |
107 |
Issue |
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Pages |
10405-10411 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000185401900013 |
Publication Date |
2003-09-18 |
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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 |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.177 |
Times cited |
134 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.177; 2003 IF: 3.679 |
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Call Number |
UA @ lucian @ c:irua:46264 |
Serial |
1643 |
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Permanent link to this record |
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Author |
Stevens, W.J.J.; Lebeau, K.; Mertens, M.; Van Tendeloo, G.; Cool, P.; Vansant, E.F. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Investigation of the morphology of the mesoporous SBA-16 and SBA-15 materials |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
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Volume |
110 |
Issue |
18 |
Pages |
9183-9187 |
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Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000237451300042 |
Publication Date |
2006-05-04 |
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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 |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.177 |
Times cited |
109 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.177; 2006 IF: 4.115 |
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Call Number |
UA @ lucian @ c:irua:58264 |
Serial |
1738 |
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Permanent link to this record |
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Author |
Linssen, T.; Cool, P.; Baroudi, M.; Cassiers, K.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Leached natural saponite as the silicate source in the synthesis of aluminosilicate hexagonal mesoporous materials |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
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Volume |
106 |
Issue |
|
Pages |
4470-4476 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000175356900019 |
Publication Date |
2002-07-26 |
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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 |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.177 |
Times cited |
23 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.177; 2002 IF: 3.611 |
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Call Number |
UA @ lucian @ c:irua:46279 |
Serial |
1811 |
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Permanent link to this record |
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Author |
Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Meskin, P.E.; Churagulov, B.R.; Bouchard, M.; Colbeau-Justin, C.; Lebedev, O.I.; Van Tendeloo, G.; Yoshimura, M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Structural, textural, and electronic properties of a nanosized mesoporous ZnxTi1-xO2-x solid solution prepared by a supercritical drying route |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Journal of physical chemistry B |
Abbreviated Journal |
J Phys Chem B |
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Volume |
109 |
Issue |
43 |
Pages |
20303-20309 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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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 |
000232959800037 |
Publication Date |
2005-10-27 |
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Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.177 |
Times cited |
34 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.177; 2005 IF: 4.033 |
|
|
Call Number |
UA @ lucian @ c:irua:54886 |
Serial |
3264 |
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Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction |
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A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Physical Chemistry A |
Abbreviated Journal |
J Phys Chem A |
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Volume |
126 |
Issue |
20 |
Pages |
3080-3089 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures. |
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Wos |
000804119800003 |
Publication Date |
2022-05-12 |
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ISSN |
1089-5639; 1520-5215 |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
2.9 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.9 |
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Call Number |
UA @ admin @ c:irua:189023 |
Serial |
7146 |
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Author |
Kovba, M.L.; Skolis, Y.Y.; Abakumov, A.M.; Hadermann, J.; Sukhushina, I.S. |
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Title |
The synthesis and thermodynamic properties of strontium fluoromanganite Sr2.5Mn6O12.5-\deltaF2 |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Russian journal of physical chemistry A |
Abbreviated Journal |
Russ J Phys Chem A+ |
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Volume |
84 |
Issue |
12 |
Pages |
2033-2038 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The existence of the [SrF(0.8)O(0.1)](2.5)[Mn(6)O(12)] = Sr(2.5)Mn(6)O(12.5 – delta)F(2) compound was established in the SrO-Mn(2)O(3)-SrF(2) system at 900A degrees C and p(O(2)) = 1 atm. The crystal structure of strontium fluoromanganite was determined from the X-ray powder diffraction data, electron diffraction, and high-resolution electron microscopy. It can be described in the monoclynic system with four Miller hklm indices: hklm: H = h a* + k b* + l c (1) (*) + m q (1), q (1), q (1) = c (2) (*) = gamma c (1) (*) , gamma a parts per thousand 0.632, a a parts per thousand a a parts per thousand 9.72 , b a parts per thousand 9.55 , c (1) a parts per thousand 2.84 , c (2) a parts per thousand 4.49 , monoclinic angle gamma a parts per thousand 95.6A degrees. The electromotive force method with a solid fluorine ion electrolyte was used to refine the composition of fluoromanganite and determine the thermodynamic functions of its formation from phases neighboring in the phase diagram (SrMn(3)O(6), Mn(2)O(3), SrF(2), and oxygen), Delta GA degrees, kJ/mol = -(111.7 +/- 1.9) + (89.5 +/- 1.5) x 10(-3) T. |
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Place of Publication |
London |
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Wos |
000284775000004 |
Publication Date |
2011-02-11 |
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ISSN |
0036-0244;1531-863X; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
0.581 |
Times cited |
1 |
Open Access |
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Approved |
Most recent IF: 0.581; 2010 IF: 0.503 |
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Call Number |
UA @ lucian @ c:irua:99190 |
Serial |
3601 |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Accurate ab initio quartic force fields and thermochemistry of FNO and CINO |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
The journal of physical chemistry |
Abbreviated Journal |
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Volume |
98 |
Issue |
44 |
Pages |
11394-11400 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO. |
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Washington, D.C. |
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A1994PP89400022 |
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2005-03-15 |
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0022-3654;1541-5740; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Times cited |
21 |
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no |
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Call Number |
UA @ lucian @ c:irua:12310 |
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44 |
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Author |
Van Tendeloo, G.; van Heurck, C.; van Landuyt, J.; Amelinckx, S.; Verheijen, M.A.; van Loosdrecht, P.H.M.; Meijer, G. |
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Title |
Phase transitions in C60 and the related microstructure: a study by electron diffraction and electron microscopy |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
Journal of physical chemistry |
Abbreviated Journal |
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Volume |
96 |
Issue |
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Pages |
7424-7430 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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A1992JM58600054 |
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2005-03-15 |
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0022-3654;1541-5740; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Times cited |
33 |
Open Access |
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no |
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Call Number |
UA @ lucian @ c:irua:4101 |
Serial |
2594 |
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Author |
Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C. |
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Title |
Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
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Volume |
9 |
Issue |
15 |
Pages |
4267-4274 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C). |
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Wos |
000440956500020 |
Publication Date |
2018-07-11 |
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Edition |
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ISSN |
1948-7185 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
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Times cited |
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Open Access |
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no |
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Call Number |
UA @ admin @ c:irua:193765 |
Serial |
7779 |
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Permanent link to this record |