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Author |
Aierken, Y.; Sevik, C.; Gulseren, O.; Peeters, F.M.; Çakir, D. |
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Title |
MXenes/graphene heterostructures for Li battery applications : a first principles study |
Type |
A1 Journal article |
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Year  |
2018 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
6 |
Issue |
5 |
Pages |
2337-2345 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this work, we combined the outstanding electrical conductivity, that is essential for battery applications, of graphene with MXene monolayers (M2CX2 where M = Sc, Ti, V and X = OH, O) to explore its potential in Li battery applications. Through first principles calculations, we determined the stable stacking configurations of M2CX2/graphene bilayer heterostructures and their Li atom intercalation by calculating the Li binding energy, diffusion barrier and voltage. We found that: (1) for the ground state stacking, the interlayer binding is strong, yet the interlayer friction is small; (2) Li binds more strongly to the O-terminated monolayer, bilayer and heterostructure MXene systems when compared with the OHterminated MXenes due to the H+ induced repulsion to the Li atoms. The binding energy of Li decreases as the Li concentration increases due to enhanced repulsive interaction between the positively charged Li ions; (3) Ti2CO2/graphene and V2CO2/graphene heterostructures exhibit large Li atom binding energies making them the most promising candidates for battery applications. When fully loaded with Li atoms, the binding energy is -1.43 eV per Li atom and -1.78 eV per Li atom for Ti2CO2/graphene and V2CO2/graphene, respectively. These two heterostructures exhibit a nice compromise between storage capacity and kinetics. For example, the diffusion barrier of Li in Ti2CO2/graphene is around 0.3 eV which is comparable to that of graphite. Additionally, the calculated average voltages are 1.49 V and 1.93 V for Ti2CO2/graphene and V2CO2/graphene structures, respectively; (4) a small change in the in-plane lattice parameters (<1%), interatomic bond lengths and interlayer distances (<0.5 angstrom) proves the stability of the heterostructures against Li intercalation, and the impending phase separation into constituent layers and capacity fading during charge-discharge cycles in real battery applications; (5) as compared to bare M2CX2 bilayers, M2CX2/graphene heterostructures have lower molecular mass, offering high storage capacity; (6) the presence of graphene ensures good electrical conductivity that is essential for battery applications. Given these advantages, Ti2CO2/graphene and V2CO2/graphene heterostructures are predicted to be promising for lithium-ion battery applications. |
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Corporate Author |
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Thesis |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000423981200049 |
Publication Date |
2018-01-02 |
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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 |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
131 |
Open Access |
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Notes |
; This work was supported by the bilateral project between the Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from the TUBITAK (Grant No. 115F024 and 116F080). Part of this work was supported by the BAGEP Award of the Science Academy. ; |
Approved |
Most recent IF: 8.867 |
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Call Number |
UA @ lucian @ c:irua:149265UA @ admin @ c:irua:149265 |
Serial |
4945 |
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Author |
Jones, L.; Yang, H.; Pennycook, T.J.; Marshall, M.S.J.; Van Aert, S.; Browning, N.D.; Castell, M.R.; Nellist, P.D. |
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Title |
Smart Align : a new tool for robust non-rigid registration of scanning microscope data |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Advanced Structural and Chemical Imaging |
Abbreviated Journal |
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Volume |
1 |
Issue |
1 |
Pages |
8 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Many microscopic investigations of materials may benefit from the recording of multiple successive images. This can include techniques common to several types of microscopy such as frame averaging to improve signal-to-noise ratios (SNR) or time series to study dynamic processes or more specific applications. In the scanning transmission electron microscope, this might include focal series for optical sectioning or aberration measurement, beam damage studies or camera-length series to study the effects of strain; whilst in the scanning tunnelling microscope, this might include bias-voltage series to probe local electronic structure. Whatever the application, such investigations must begin with the careful alignment of these data stacks, an operation that is not always trivial. In addition, the presence of low-frequency scanning distortions can introduce intra-image shifts to the data. Here, we describe an improved automated method of performing non-rigid registration customised for the challenges unique to scanned microscope data specifically addressing the issues of low-SNR data, images containing a large proportion of crystalline material and/or local features of interest such as dislocations or edges. Careful attention has been paid to artefact testing of the non-rigid registration method used, and the importance of this registration for the quantitative interpretation of feature intensities and positions is evaluated. |
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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 |
000218507000008 |
Publication Date |
2015-07-09 |
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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 |
2198-0926; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
131 |
Open Access |
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Notes |
312483 Esteem2; esteem2_jra2 |
Approved |
Most recent IF: NA |
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Call Number |
c:irua:126944 c:irua:126944 |
Serial |
3043 |
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Author |
Aerts, R.; Somers, W.; Bogaerts, A. |
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Title |
Carbon dioxide splitting in a dielectric barrier discharge plasma : a combined experimental and computational study |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
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Volume |
8 |
Issue |
8 |
Pages |
702-716 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma technology is gaining increasing interest for the splitting of CO2 into CO and O2. We have performed experiments to study this process in a dielectric barrier discharge (DBD) plasma with a wide range of parameters. The frequency and dielectric material did not affect the CO2 conversion and energy efficiency, but the discharge gap can have a considerable effect. The specific energy input has the most important effect on the CO2 conversion and energy efficiency. We have also presented a plasma chemistry model for CO2 splitting, which shows reasonable agreement with the experimental conversion and energy efficiency. This model is used to elucidate the critical reactions that are mostly responsible for the CO2 conversion. Finally, we have compared our results with other CO2 splitting techniques and we identified the limitations as well as the benefits and future possibilities in terms of modifications of DBD plasmas for greenhouse gas conversion in general. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000349954400019 |
Publication Date |
2015-01-16 |
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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 |
1864-5631; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.226 |
Times cited |
131 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.226; 2015 IF: 7.657 |
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Call Number |
c:irua:123930 |
Serial |
279 |
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Author |
Béché, A.; Van Boxem, R.; Van Tendeloo, G.; Verbeeck, J. |
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Title |
Magnetic monopole field exposed by electrons |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Nature physics |
Abbreviated Journal |
Nat Phys |
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Volume |
10 |
Issue |
1 |
Pages |
26-29 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The experimental search for magnetic monopole particles(1-3) has, so far, been in vain. Nevertheless, these elusive particles of magnetic charge have fuelled a rich field of theoretical study(4-10). Here, we created an approximation of a magnetic monopole in free space at the end of a long, nanoscopically thin magnetic needle(11). We experimentally demonstrate that the interaction of this approximate magnetic monopole field with a beam of electrons produces an electron vortex state, as theoretically predicted for a true magnetic monopole(3,11-18). This fundamental quantum mechanical scattering experiment is independent of the speed of the electrons and has consequences for all situations where electrons meet such monopole magnetic fields, as, for example, in solids. The set-up not only shows an attractive way to produce electron vortex states but also provides a unique insight into monopole fields and shows that electron vortices might well occur in unexplored solid-state physics situations. |
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Place of Publication |
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Language |
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Wos |
000328940100012 |
Publication Date |
2013-11-29 |
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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 |
1745-2473;1745-2481; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
22.806 |
Times cited |
131 |
Open Access |
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Notes |
Vortex; Countatoms; Fwo ECASJO_; |
Approved |
Most recent IF: 22.806; 2014 IF: 20.147 |
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Call Number |
UA @ lucian @ c:irua:113740UA @ admin @ c:irua:113740 |
Serial |
1885 |
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Author |
Gómez-Graña, S.; Goris, B.; Altantzis, T.; Fernández-López, C.; Carbó-Argibay, E.; Guerrero-Martínez, A.; Almora-Barrios, N.; López, N.; Pastoriza-Santos, I.; Pérez-Juste, J.; Bals, S.; Van Tendeloo, G.; Liz-Marzán, L.M.; |
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Title |
Au@Ag nanoparticles : halides stabilize {100} facets |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
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Volume |
4 |
Issue |
13 |
Pages |
2209-2216 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Seed-mediated growth is the most efficient methodology to control the size and shape of colloidal metal nanoparticles. In this process, the final nanocrystal shape is defined by the crystalline structure of the initial seed as well as by the presence of ligands and other additives that help to stabilize certain crystallographic facets. We analyze here the growth mechanism in aqueous solution of silver shells on presynthesized gold nanoparticles displaying various well-defined crystalline structures and morphologies. A thorough three-dimensional electron microscopy characterization of the morphology and internal structure of the resulting core-shell nanocrystals indicates that {100} facets are preferred for the outer silver shell, regardless of the morphology and crystallinity of the gold cores. These results are in agreement with theoretical analysis based on the relative surface energies of the exposed facets in the presence of halide ions. |
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Corporate Author |
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Thesis |
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Publisher |
American Chemical Society |
Place of Publication |
Washington, D.C |
Editor |
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Language |
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Wos |
000321809500018 |
Publication Date |
2013-06-20 |
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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 |
1948-7185; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.353 |
Times cited |
131 |
Open Access |
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Notes |
267867 Plasmaquo; 246791 COUNTATOMS; 262348 ESMI; FWO |
Approved |
Most recent IF: 9.353; 2013 IF: 6.687 |
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Call Number |
UA @ lucian @ c:irua:109811 |
Serial |
204 |
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Author |
Li, Y.; Tan, H.; Yang, X.-Y.; Goris, B.; Verbeeck, J.; Bals, S.; Colson, P.; Cloots, R.; Van Tendeloo, G.; Su, B.-L. |
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Title |
Well shaped Mn3O4 nano-octahedra with anomalous magnetic behavior and enhanced photodecomposition properties |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Small |
Abbreviated Journal |
Small |
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Volume |
7 |
Issue |
4 |
Pages |
475-483 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Very uniform and well shaped Mn3O4 nano-octahedra are synthesized using a simple hydrothermal method under the help of polyethylene glycol (PEG200) as a reductant and shape-directing agent. The nano-octahedra formation mechanism is monitored. The shape and crystal orientation of the nanoparticles is reconstructed by scanning electron microscopy and electron tomography, which reveals that the nano-octahedra only selectively expose {101} facets at the external surfaces. The magnetic testing demonstrates that the Mn3O4 nano-octahedra exhibit anomalous magnetic properties: the Mn3O4 nano-octahedra around 150 nm show a similar Curie temperature and blocking temperature to Mn3O4 nanoparticles with 10 nm size because of the vertical axis of [001] plane and the exposed {101} facets. With these Mn3O4 nano-octahedra as a catalyst, the photodecomposition of rhodamine B is evaluated and it is found that the photodecomposition activity of Mn3O4 nano-octahedra is much superior to that of commercial Mn3O4 powders. The anomalous magnetic properties and high superior photodecomposition activity of well shaped Mn3O4 nano-octahedra should be related to the special shape of the nanoparticles and the abundantly exposed {101} facets at the external surfaces. Therefore, the shape preference can largely broaden the application of the Mn3O4 nano-octahedra. |
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Corporate Author |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000288080400008 |
Publication Date |
2011-01-21 |
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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 |
1613-6810; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.643 |
Times cited |
131 |
Open Access |
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Notes |
This work was realized in the frame of an Interuniversity Attraction Poles Program (Inanomat-P6/17)-Belgian State-Belgian Science Policy and the project “Redugaz”, financially supported by the European community and the Wallon government in the frame of Interreg IV (France-Wallonie). B. L. S. acknowledges the Chinese Central Government for an “Expert of the State” position in the program of “Thousand talents” and the Chinese Ministry of Education for a Changjiang Scholar position at the Wuhan University of Technology. H. T. acknowledges the financial support from FWO-Vlaanderen (Project nr. G.0147.06). J.V. thanks the financial support from the European Union under Framework 6 program for Integrated Infrastructure Initiative, Reference 026019 ESTEEM. |
Approved |
Most recent IF: 8.643; 2011 IF: 8.349 |
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Call Number |
UA @ lucian @ c:irua:87908 |
Serial |
3914 |
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Author |
Chen, Z.; Bogaerts, A. |
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Title |
Laser ablation of Cu and plume expansion into 1 atm ambient gas |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
97 |
Issue |
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Pages |
063305,1-12 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000227767700009 |
Publication Date |
2005-03-11 |
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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 |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
131 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2005 IF: 2.498 |
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Call Number |
UA @ lucian @ c:irua:51609 |
Serial |
1785 |
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Author |
Lebedev, O.I.; Van Tendeloo, G.; Amelinckx, S.; Leibold, B.; Habermeier, H.-U. |
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Title |
Structure and microstructure of La1-xCaxMnO3- thin films prepared by pulsed layer deposition |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
58 |
Issue |
12 |
Pages |
8065-8074 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000076130500085 |
Publication Date |
2002-07-27 |
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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 |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
131 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 1998 IF: NA |
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Call Number |
UA @ lucian @ c:irua:25679 |
Serial |
3288 |
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