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Records |
Links |
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Author |
Abakumov, A.M.; Rozova, M.G.; Antipov, E.V.; Hadermann, J.; Van Tendeloo, G.; Lobanov, M.V.; Greenblatt, M.; Croft, M.; Tsiper, E.V.; Llobet, A.; Lokshin, K.A.; Zhao, Y. |
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Title |
Synthesis, cation ordering, and magnetic properties of the (Sb1-xPbx)2(Mn1-ySby)O4 solid solutions with the Sb2MnO4-type structure |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
17 |
Issue |
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Pages |
1123-1134 |
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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 |
000227421300029 |
Publication Date |
2005-03-01 |
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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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
16 |
Open Access |
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Notes |
Iap V-1 |
Approved |
Most recent IF: 9.466; 2005 IF: 4.818 |
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Call Number |
UA @ lucian @ c:irua:51440 |
Serial |
3446 |
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Permanent link to this record |
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Author |
Morozov, V.A.; Mironov, A.V.; Lazoryak, B.I.; Khaikina, E.G.; Basovich, O.M.; Rossell, M.D.; Van Tendeloo, G. |
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Title |
Ag1/8Pr5/8MoO4: an incommensurately modulated scheelite-type structure |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
179 |
Issue |
4 |
Pages |
1183-1191 |
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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 |
London |
Editor |
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Language |
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Wos |
000236501300029 |
Publication Date |
2006-02-08 |
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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 |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
35 |
Open Access |
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Notes |
Iap V-1 |
Approved |
Most recent IF: 2.299; 2006 IF: 2.107 |
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Call Number |
UA @ lucian @ c:irua:57766 |
Serial |
3513 |
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Permanent link to this record |
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Author |
Morozov, V.A.; Arakcheeva, A.V.; Chapuis, G.; Guiblin, N.; Rossell, M.D.; Van Tendeloo, G. |
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Title |
KNd(MoO4)2: a new incommensurate modulated structure in the scheelite family |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
18 |
Issue |
17 |
Pages |
4075-4082 |
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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 |
000239758300022 |
Publication Date |
2006-07-28 |
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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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
46 |
Open Access |
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Notes |
Iap V-1 |
Approved |
Most recent IF: 9.466; 2006 IF: 5.104 |
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Call Number |
UA @ lucian @ c:irua:60688 |
Serial |
3538 |
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Permanent link to this record |
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Author |
Alekseeva, A.M.; Abakumov, A.M.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Hadermann, J.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y. |
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Title |
Mg1-xRhB, a new boridometallide with 2D polyanion |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Zeitschrift für anorganische und allgemeine Chemie |
Abbreviated Journal |
Z Anorg Allg Chem |
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Volume |
631 |
Issue |
6/7 |
Pages |
1047-1054 |
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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 |
Leipzig |
Editor |
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Language |
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Wos |
000228931900010 |
Publication Date |
2005-04-18 |
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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 |
0044-2313;1521-3749; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.144 |
Times cited |
13 |
Open Access |
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Notes |
Iap V-1 |
Approved |
Most recent IF: 1.144; 2005 IF: 1.202 |
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Call Number |
UA @ lucian @ c:irua:52374 |
Serial |
3543 |
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Permanent link to this record |
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Author |
Abakumov, A.M.; Hadermann, J.; Van Tendeloo, G.; Kovba, M.L.; Skolis, Y.Y.; Mudretsova, S.N.; Antipov, E.V.; Volkova, O.S.; Vasiliev, A.N.; Tristan, N.; Klingeler, R.; Büchner, B. |
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Title |
[SrF0.8(OH)0.2]2.526[Mn6O12]: columnar rock-salt fragments inside the todorokite-type tunnel structure |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
19 |
Issue |
5 |
Pages |
1181-1189 |
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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 |
000244467800035 |
Publication Date |
2007-02-13 |
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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 |
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Series Issue |
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Edition |
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ISSN |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
9 |
Open Access |
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Notes |
Iap V-1 |
Approved |
Most recent IF: 9.466; 2007 IF: 4.883 |
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Call Number |
UA @ lucian @ c:irua:62525 |
Serial |
3561 |
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Permanent link to this record |
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Author |
Abakumov, A.M.; Hadermann, J.; Kalyuzhnaya, A.S.; Rozova, M.G.; Mikheev, M.G.; Van Tendeloo, G.; Antipov, E.V. |
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Title |
Ca6.3Mn3Ga4.4Al1.3O18: a novel complex oxide with 3D tetrahedral framework |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
178 |
Issue |
10 |
Pages |
3137-3144 |
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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 |
London |
Editor |
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Language |
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Wos |
000232418200022 |
Publication Date |
2005-08-26 |
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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 |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
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Notes |
Iap V-1; Rfbr; Intas – Ysf |
Approved |
Most recent IF: 2.299; 2005 IF: 1.725 |
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Call Number |
UA @ lucian @ c:irua:55030 |
Serial |
3520 |
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Permanent link to this record |
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Author |
Parsons, T.G.; d' Hondt, H.; Hadermann, J.; Hayward, M.A. |
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Title |
Synthesis and structural characterization of La1-xAxMnO2.5 (A = Ba, Sr, Ca) phases: mapping the variants of the brownmillerite structure |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
21 |
Issue |
22 |
Pages |
5527-5538 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Analysis of the structural parameters of phases that adopt brownmillerite-type structures suggests the distribution of the different complex ordering schemes adopted within this structure type can be rationalized by considering both the size of the separation between the tetrahedral layers and the tetrahedral chain distortion angle. A systematic study using structural data obtained from La1−xAxMnO2,5 (A = Ba, Sr, Ca,) phases, prepared by the topotactic reduction of the analogous La1−xAxMnO3 perovskite phases, was performed to investigate this relationship. By manipulating the A-cation composition, both the tetrahedral layer separation and tetrahedral chain distortion angle in the La1−xAxMnO2,5 phases were controlled and from the data obtained a ¡°structure map¡± of the different brownmillerite variants was plotted as a function of these structural parameters. This map has been extended to include a wide range of reported brownmillerite phases showing the structural ideas presented are widely applicable. The complete structural characterization of La1−xAxMnO2,5 0.1 ¡Ü x ¡Ü 0.33, A = Ba; 0.15 ¡Ü x ¡Ü 0.5 A = Sr, and 0.22 ¡Ü x ¡Ü 0.5 A = Ca is described and includes compositions which exhibit complex intralayer ordered structures and Mn2+/Mn3+ charge ordering. |
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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 |
000271756400021 |
Publication Date |
2009-10-29 |
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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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor |
9.466 |
Times cited |
60 |
Open Access |
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Notes |
Iap Vi |
Approved |
Most recent IF: 9.466; 2009 IF: 5.368 |
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Call Number |
UA @ lucian @ c:irua:79935 |
Serial |
3435 |
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Permanent link to this record |
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Author |
d' Hondt, H.; Hadermann, J.; Abakumov, A.M.; Kalyuzhnaya, A.S.; Rozova, M.G.; Tsirlin, A.A.; Tan, H.; Verbeeck, J.; Antipov, E.V.; Van Tendeloo, G. |
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Title |
Synthesis, crystal structure and magnetic properties of the Sr2Al0.78Mn1.22O5.2 anion-deficient layered perovskite |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
182 |
Issue |
2 |
Pages |
356-363 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A new layered perovskite Sr2Al0.78Mn1.22O5.2 has been synthesized by solid state reaction in a sealed evacuated silica tube. The crystal structure has been determined using electron diffraction, high-resolution electron microscopy, and high-angle annular dark field imaging and refined from X-ray powder diffraction data (space group P4/mmm, a=3.89023(5) Å, c=7.8034(1) Å, RI=0.023, RP=0.015). The structure is characterized by an alternation of MnO2 and (Al0.78Mn0.22)O1.2 layers. Oxygen atoms and vacancies, as well as the Al and Mn atoms in the (Al0.78Mn0.22)O1.2 layers are disordered. The local atomic arrangement in these layers is suggested to consist of short fragments of brownmillerite-type tetrahedral chains of corner-sharing AlO4 tetrahedra interrupted by MnO6 octahedra, at which the chain fragments rotate over 90°. This results in an averaged tetragonal symmetry. This is confirmed by the valence state of Mn measured by EELS. The relationship between the Sr2Al0.78Mn1.22O5.2 tetragonal perovskite and the parent Sr2Al1.07Mn0.93O5 brownmillerite is discussed. Magnetic susceptibility measurements indicate spin glass behavior of Sr2Al0.78Mn1.22O5.2. The lack of long-range magnetic ordering contrasts with Mn-containing brownmillerites and is likely caused by the frustration of interlayer interactions due to presence of the Mn atoms in the (Al0.78Mn0.22)O1.2 layers. |
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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 |
London |
Editor |
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Language |
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Wos |
000263124700022 |
Publication Date |
2008-11-14 |
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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 |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
12 |
Open Access |
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Notes |
Iap Vi |
Approved |
Most recent IF: 2.299; 2009 IF: 2.340 |
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Call Number |
UA @ lucian @ c:irua:72943 |
Serial |
3450 |
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Permanent link to this record |
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Author |
d' Hondt, H.; Abakumov, A.M.; Hadermann, J.; Kalyuzhnaya, A.S.; Rozova, M.G.; Antipov, E.V.; Van Tendeloo, G. |
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Title |
Tetrahedral chain order in the Sr2Fe2O5 brownmillerite |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
20 |
Issue |
22 |
Pages |
7188-7194 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The crystal structure of the Sr2Fe2O5 brownmillerite has been investigated using electron diffraction and high resolution electron microscopy. The Sr2Fe2O5 structure demonstrates two-dimensional order: the tetrahedral chains with two mirror-related configurations (L and R) are arranged within the tetrahedral layers according to the −L−R−L−R− sequence, and the layers themselves are displaced with respect to each other over 1/2[111] or 1/2[11] vectors of the brownmillerite unit cell, resulting in different ordered stacking variants. A unified superspace model is constructed for ordered stacking sequences in brownmillerites based on the average brownmillerite structure with a = 5.5298(4)Å, b = 15.5875(12)Å, c = 5.6687(4)Å, and (3 + 1)-dimensional superspace group I2/m(0βγ)0s, q = βb* + γc*, 0 ≤ β ≤ 1/2, 0 ≤ γ ≤ 1. |
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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 |
000261002200039 |
Publication Date |
2008-10-25 |
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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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
64 |
Open Access |
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Notes |
Iap Vi |
Approved |
Most recent IF: 9.466; 2008 IF: 5.046 |
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Call Number |
UA @ lucian @ c:irua:72945 |
Serial |
3511 |
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Permanent link to this record |
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Author |
Morozov, V.A.; Arakcheeva, A.V.; Konovalova, V.V.; Pattison, P.; Chapuis, G.; Lebedev, O.I.; Fomichev, V.V.; Van Tendeloo, G. |
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Title |
LiZnNb4O11.5 : a novel oxygen deficient compound in the Nb-rich part of the Li2O-ZnO-Nb2O5 system |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
183 |
Issue |
2 |
Pages |
408-418 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A novel lithium zinc niobium oxide LiZnNb(4)O(11.5) (LZNO) has been found in the Nb-rich part of Li(2)O-ZnO-Nb(2)O(5) system. LZNO, with an original alpha-PbO(2) related structure, has been synthesized by the routine ceramic technique and characterized by X-ray diffraction and transmission electron microscopy (TEM). Reflections belonging to the LZNO phase, observed in X-ray powder diffraction (XRPD) and electron diffraction, have been indexed as monoclinic with unit cell parameters a=17.8358(9)angstrom, b=15.2924(7)angstrom, c=5.0363(3)angstrom and gamma=96.607(5)degrees or as alpha-PbO(2)-like with lattice constants a=4.72420(3)angstrom, b=5.72780(3)angstrom, c=5.03320(3)angstrom, gamma=90.048(16)degrees and modulation vector q=0.3a*+1.1b* indicating a commensurately modulated alpha-PbO(2) related structure. The monoclinic cell is a supercell related to the latter. Using synchrotron powder diffraction data, the structure has been solved and refined as a commensurate modulation (superspace group P112(1)/n(alpha beta 0)00) as well as a supercell (space group P2(1)/b). The superspace description allows us to consider the LZNO structure as a member of the proposed alpha-PbO(2)-Z (3 + 1)D structure type, which unifies both incommensurately and commensurately modulated structures. HRTEM reveals several types of defects in LZNO and structural models for these defects are proposed. Two new phases in Li(2)O-ZnO-Nb(2)O(5) system are predicted on the basis of this detailed HRTEM analysis. (C) 2009 Elsevier Inc. All rights reserved. |
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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 |
London |
Editor |
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Language |
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Wos |
000274497600020 |
Publication Date |
2009-12-17 |
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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 |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
9 |
Open Access |
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Notes |
Iap-Vi |
Approved |
Most recent IF: 2.299; 2010 IF: 2.261 |
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Call Number |
UA @ lucian @ c:irua:95646 |
Serial |
3542 |
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Permanent link to this record |
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Author |
Lisiecki, I.; Turner, S.; Bals, S.; Pileni, M.P.; Van Tendeloo, G. |
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Title |
The remarkable and intriguing resistance to oxidation of 2D ordered hcp Co nanocrystals: a new intrinsic property |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
21 |
Issue |
12 |
Pages |
2335-2338 |
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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 |
000267049200001 |
Publication Date |
2009-05-14 |
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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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
28 |
Open Access |
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Notes |
Iap-Vi; Esteem 026019 |
Approved |
Most recent IF: 9.466; 2009 IF: 5.368 |
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Call Number |
UA @ lucian @ c:irua:77887 |
Serial |
2867 |
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Permanent link to this record |
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Author |
Wee, L.H.; Wiktor, C.; Turner, S.; Vanderlinden, W.; Janssens, N.; Bajpe, S.R.; Houthoofd, K.; Van Tendeloo, G.; De Feyter, S.; Kirschhock, C.E.A.; Martens, J.A.; |
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Title |
Copper benzene tricarboxylate metal-organic framework with wide permanent mesopores stabilized by keggin polyoxometallate ions |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
134 |
Issue |
26 |
Pages |
10911-10919 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Porous solids with organized multiple porosity are of scientific and technological importance for broadening the application range from traditional areas of catalysis and adsorption/separation to drug release and biomedical imaging. Synthesis of crystalline porous materials offering a network of uniform micro- and mesopores remains a major scientific challenge. One strategy is based on variation of synthesis parameters of microporous networks, such as, for example, zeolites or metal organic frameworks (MOFs). Here, we show the rational development of an hierarchical variant of the microporous cubic Cu-3(BTC)(2) (BTC = 1,3,5-benzenetricarboxylate) HKUST-1 MOF having strictly repetitive S inn wide mesopores separated by uniform microporous walls in a single crystal structure. This new material coined COK-15 (COK = Centrum voor Oppervlaktechemie en Katalyse) was synthesized via a dual-templating approach. Stability was enhanced by Keggin type phosphotungstate (HPW) systematically occluded in the cavities constituting the walls between the mesopores. |
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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 |
000305863900037 |
Publication Date |
2012-06-06 |
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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 |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.858 |
Times cited |
83 |
Open Access |
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Notes |
Iap; Fwo |
Approved |
Most recent IF: 13.858; 2012 IF: 10.677 |
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Call Number |
UA @ lucian @ c:irua:100330 |
Serial |
514 |
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Permanent link to this record |
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Author |
Lin, K.; Lebedev, O.I.; Van Tendeloo, G.; Jacobs, P.A.; Pescarmona, P.P. |
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Title |
Titanosilicate beads with hierarchical porosity : synthesis and application as epoxidation catalysts |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
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Volume |
16 |
Issue |
45 |
Pages |
13509-13518 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Porous titanosilicate beads with a diameter of 0.51.5 mm (TiSil-HPB-60) were synthesized from a preformed titanosilicate solution with a porous anion-exchange resin as template. The bead format of this material enables its straightforward separation from the reaction mixture in its application as a liquid-phase heterogeneous catalyst. The material displays hierarchical porosity (micro/mesopores) and incipient TS-1 structure building units. The titanium species are predominantly located in tetrahedral framework positions. TiSil-HPB-60 is a highly active catalyst for the epoxidation of cyclohexene with t-butyl hydroperoxide (TBHP) and aqueous H2O2. With both oxidants, TiSil-HPB-60 gave higher epoxide yields than Ti-MCM-41 and TS-1. The improved catalytic performance of TiSil-HPB-60 is mainly ascribed to the large mesopores favoring the diffusion of reagents and products to and from the titanium active sites. The epoxide yield and selectivity could be further improved by silylation of the titanosilicate beads. Importantly, TiSil-HPB-60 is a stable catalyst immune to titanium leaching, and can be easily recovered and reused in successive catalytic cycles without significant loss of activity. Moreover, TiSil-HPB-60 is active and selective in the epoxidation of a wide range of bulky alkenes. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000285398400029 |
Publication Date |
2010-10-07 |
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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 |
0947-6539; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.317 |
Times cited |
38 |
Open Access |
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Notes |
Iap; Goa |
Approved |
Most recent IF: 5.317; 2011 IF: 5.925 |
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Call Number |
UA @ lucian @ c:irua:88153 |
Serial |
3668 |
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Permanent link to this record |
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Author |
Spreitzer, M.; Egoavil, R.; Verbeeck, J.; Blank, D.H.A.; Rijnders, G. |
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Title |
Pulsed laser deposition of SrTiO3 on a H-terminated Si substrate |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
1 |
Issue |
34 |
Pages |
5216-5222 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Interfacing oxides with silicon is a long-standing problem related to the integration of multifunctional oxides with semiconductor devices and the replacement of SiO2 with high-k gate oxides. In our study, pulsed laser deposition was used to prepare a SrTiO3 (STO) thin film on a H-terminated Si substrate. The main purpose of our work was to verify the ability of H-termination against the oxidation of Si during the PLD process and to analyze the resulting interfaces. In the first part of the study, the STO was deposited directly on the Si, leading to the formation of a preferentially textured STO film with a (100) orientation. In the second part, SrO was used as a buffer layer, which enabled the partial epitaxial growth of STO with STO(110)parallel to Si(100) and STO[001]parallel to Si[001]. The change in the growth direction induced by the application of a SrO buffer was governed by the formation of a SrO(111) intermediate layer and subsequently by the minimization of the lattice misfit between the STO and the SrO. Under the investigated conditions, approximately 10 nm thick interfacial layers formed between the STO and the Si due to reactions between the deposited material and the underlying H-terminated Si. In the case of direct STO deposition, SiOx formed at the interface with the silicon, while in the case when SrO was used as a buffer, strontium silicate grew directly on the silicon, which improves the growth quality of the uppermost STO. |
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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 |
000322911900005 |
Publication Date |
2013-07-12 |
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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 |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
23 |
Open Access |
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Notes |
Ifox; Esteem2; Vortex; Countatoms; esteem2jra3 ECASJO; |
Approved |
Most recent IF: 5.256; 2013 IF: NA |
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Call Number |
UA @ lucian @ c:irua:110798UA @ admin @ c:irua:110798 |
Serial |
2739 |
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Permanent link to this record |
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Author |
Uytdenhouwen, Y.; Hereijgers, J.; Breugelmans, T.; Cool, P.; Bogaerts, A. |
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Title |
How gas flow design can influence the performance of a DBD plasma reactor for dry reforming of methane |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
405 |
Issue |
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Pages |
126618 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
DBD plasma reactors are commonly used in a static ‘one inlet – one outlet’ design that goes against reactor design principles for multi-component reactions, such as dry reforming of methane (DRM). Therefore, in this paper we have developed a novel reactor design, and investigated how the shape and size of the reaction zone, as well as gradual gas addition, and the method of mixing CO2 and CH4 can influence the conversion and product com position of DRM. Even in the standard ‘one inlet – one outlet’ design, the direction of the gas flow (i.e. short or long path through the reactor, which defines the gas velocity at fixed residence time), as well as the dimensions of the reaction zone and the power delivery to the reactor, largely affect the performance. Using gradual gas addition and separate plasma activation zones for the individual gases give increased conversions within the same operational parameters, by optimising mixing ratios and kinetics. The choice of the main (pre-activated) gas and the direction of gas flow largely affect the conversion and energy cost, while the gas inlet position during separate addition only influences the product distribution. |
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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 |
000626511800005 |
Publication Date |
2020-08-12 |
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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 |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.216 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Interreg; Flanders; FWO; University of Antwerp; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund 13 for Scientific Research (FWO; grant number: G.0254.14N), and an IOFSBO (SynCO2Chem) project from the University of Antwerp. |
Approved |
Most recent IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:170609 |
Serial |
6410 |
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Permanent link to this record |
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Author |
Du, G.H.; Van Tendeloo, G. |
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Title |
Cu(OH)2 nanowires, CuO nanowires and CuO nanobelts |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
393 |
Issue |
1/3 |
Pages |
64-69 |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
000222887700012 |
Publication Date |
2004-06-22 |
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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 |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.815 |
Times cited |
145 |
Open Access |
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Notes |
Iuap P5/01 |
Approved |
Most recent IF: 1.815; 2004 IF: 2.438 |
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Call Number |
UA @ lucian @ c:irua:54777 |
Serial |
3525 |
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Permanent link to this record |
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Author |
Monico, L.; van der Snickt, G.; Janssens, K.; de Nolf, W.; Miliani, C.; Verbeeck, J.; Tian, H.; Tan, H.; Dik, J.; Radepont, M.; Cotte, M. |
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Title |
Degradation process of lead chromate in paintings by Vincent van Gogh studied by means of synchrotron X-ray spectromicroscopy and related methods : 1 : artificially aged model samples |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
83 |
Issue |
4 |
Pages |
1214-1223 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
On several paintings by artists of the end of the 19th century and the beginning of the 20th Century a darkening of the original yellow areas, painted with the chrome yellow pigment (PbCrO4, PbCrO4·xPbSO4, or PbCrO4·xPbO) is observed. The most famous of these are the various Sunflowers paintings Vincent van Gogh made during his career. In the first part of this work, we attempt to elucidate the degradation process of chrome yellow by studying artificially aged model samples. In view of the very thin (1−3 μm) alteration layers that are formed, high lateral resolution spectroscopic methods such as microscopic X-ray absorption near edge (μ-XANES), X-ray fluorescence spectrometry (μ-XRF), and electron energy loss spectrometry (EELS) were employed. Some of these use synchrotron radiation (SR). Additionally, microscopic SR X-ray diffraction (SR μ-XRD), μ-Raman, and mid-FTIR spectroscopy were employed to completely characterize the samples. The formation of Cr(III) compounds at the surface of the chrome yellow paint layers is particularly observed in one aged model sample taken from a historic paint tube (ca. 1914). About two-thirds of the chromium that is present at the surface has reduced from the hexavalent to the trivalent state. The EELS and μ-XANES spectra are consistent with the presence of Cr2O3·2H2O (viridian). Moreover, as demonstrated by μ-XANES, the presence of another Cr(III) compound, such as either Cr2(SO4)3·H2O or (CH3CO2)7Cr3(OH)2 [chromium(III) acetate hydroxide], is likely. |
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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 |
000287176900011 |
Publication Date |
2011-02-14 |
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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 |
0003-2700;1520-6882; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
113 |
Open Access |
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Notes |
Iuap; Fwo |
Approved |
Most recent IF: 6.32; 2011 IF: 5.856 |
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Call Number |
UA @ lucian @ c:irua:88794UA @ admin @ c:irua:88794 |
Serial |
632 |
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Permanent link to this record |
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Author |
Bittencourt, C.; van Lier, G.; Ke, X.; Suarez-Martinez, I.; Felten, A.; Ghijsen, J.; Van Tendeloo, G.; Ewels, C.O. |
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Title |
Spectroscopy and defect identification for fluorinated carbon nanotubes |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
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Volume |
10 |
Issue |
6 |
Pages |
920-925 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Multi-wall carbon nanotubes (MWCNTs) were exposed to a CF4 radio-frequency (rf) plasma. High-resolution photoelectron spectroscopy shows that the treatment effectively grafts fluorine atoms onto the MWCNTs, altering the valence electronic states. Fluorine surface concentration can be tuned by varying the exposure time. Evaporation of gold onto MWCNTs is used to mark active site formation. High-resolution transmission electron microscopy coupled with density functional theory (DFT) modelling is used to characterise the surface defects formed, indicating that the plasma treatment does not etch the tube surface. We suggest that this combination of theory and microscopy of thermally evaporated gold atoms onto the CNT surface may be a powerful approach to characterise both surface defect density as well as defect type. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000265469200011 |
Publication Date |
2009-03-05 |
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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 |
1439-4235;1439-7641; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.075 |
Times cited |
14 |
Open Access |
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Notes |
Iuap; Fwo |
Approved |
Most recent IF: 3.075; 2009 IF: 3.453 |
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Call Number |
UA @ lucian @ c:irua:77315 |
Serial |
3073 |
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Permanent link to this record |
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Author |
Lazoryak, B.I.; Baryshnikova, O.V.; Stefanovich, S.Y.; Malakho, A.P.; Morozov, V.A.; Belik, A.A.; Leonidov, I.A.; Leonidova, O.N.; Van Tendeloo, G. |
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Title |
Ferroelectric and ionic-conductive properties of nonlinear-optical vanadate, Ca9Bi(VO4)7 |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
15 |
Issue |
15 |
Pages |
3003-3010 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Structural, chemical, and physical properties of whitlockite-type Ca9Bi(VO4)(7) were studied by X-ray powder diffraction (XRD), electron diffraction (ED), second-harmonic generation (SHG), thermogravimetry, differential scanning calorimetry, dielectric, and electrical-conductivity measurements. A new phase-transition of the ferroelectric type was found in Ca9Bi(VO4)(7) with a transition temperature, T-c of 1053 +/- 3 K. The polar phase, beta-Ca9Bi(VO4)(7), is stable below T-c down to at least 160 K. The centrosymmetric beta'-phase is stable above T-c up to 1273 +/- 5 K. Above 1273 K, it decomposes to give BiVO4 and whitlockite-type solid solutions of Ca9+1.5xBi1-x(VO4)(7). The beta<---->beta' phase transition is reversible and of second order. Electrical conductivity of beta'-Ca9Bi(VO4)(7) is rather high (sigma = 0.6 x 10(-3) S/cm at 1200 K) and obeys the Arrhenius law with an activation energy of 1.0 eV. Structure parameters of Ca9Bi(VO4)(7) are refined by the Rietveld method from XRD data measured at room temperature (space group R3c; Z = 6; a = 10.8992(1) Angstrom, c = 38.1192(4) Angstrom, and V = 3921.6(1) Angstrom(3); R-wp = 3.06% and R-p = 2.36%). Bi3+ ions together with Ca2+ ions are statistically distributed among the M1, M2, M3, and M5 sites. Ca9Bi(VO4)(7) has a SHG efficiency of about 140 times that of quartz. Through the powder SHG measurements, we estimated the nonlinear optical susceptibility, Digital, at about 6.1-7.2 pm/V. This value for Ca9Bi(VO4)(7) is comparable with that for known nonlinear optical materials such as LiNbO3 and LiTaO3. |
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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 |
000184379900024 |
Publication Date |
2003-07-22 |
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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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
51 |
Open Access |
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Notes |
Iup V-1; Dwtc |
Approved |
Most recent IF: 9.466; 2003 IF: 4.374 |
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Call Number |
UA @ lucian @ c:irua:103284 |
Serial |
1179 |
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Permanent link to this record |
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Author |
Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A. |
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Title |
Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
23 |
Issue |
6 |
Pages |
1414-1423 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material. |
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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 |
000288291400011 |
Publication Date |
2011-02-23 |
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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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
9 |
Open Access |
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Notes |
Iwt; Fwo; Esteem 026019; Iap |
Approved |
Most recent IF: 9.466; 2011 IF: 7.286 |
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Call Number |
UA @ lucian @ c:irua:87642 |
Serial |
3605 |
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Permanent link to this record |
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Author |
Kerkhofs, S.; Willhammar, T.; Van Den Noortgate, H.; Kirschhock, C.E.A.; Breynaert, E.; Van Tendeloo, G.; Bals, S.; Martens, J.A. |
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Title |
Self-Assembly of Pluronic F127—Silica Spherical Core–Shell Nanoparticles in Cubic Close-Packed Structures |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
27 |
Issue |
27 |
Pages |
5161-5169 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A new ordered mesoporous silica material (COK-19) with cubic symmetry is synthesized by silicate polycondensation in a citric acid/citrate buffered micellar solution of Pluronic F127 triblock copolymer near neutral pH. SAXS, nitrogen adsorption, TEM, and electron tomography reveal the final material has a cubic close packed symmetry (Fm3̅m) with isolated spherical mesopores interconnected through micropores. Heating of the synthesis medium from room temperature to 70 °C results in a mesopore size increase from 7.0 to 11.2 nm. Stepwise addition of the silicate source allows isolation of a sequence of intermediates that upon characterization with small-angle X-ray scattering uncovers the formation process via formation and aggregation of individual silica-covered Pluronic micelles. |
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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 |
000359499100003 |
Publication Date |
2015-07-24 |
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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 |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
39 |
Open Access |
OpenAccess |
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|
Notes |
J.A.M. acknowledges the Flemish government for long-term structural funding (Methusalem, METH/08/04). The Belgian government is acknowledged for financing the interuniversity poles of attraction (IAP-PAI, P7/05 FS2). G.V.T., S.B. and T.W. acknowledge financial support from European Research Council (ERC Starting Grant no. 335078-COLOURATOMS). E.B. acknowledges financial support the Flemish FWO for a postdoctoral fellowship (1265013N). The authors gratefully thank Kristof Houthoofd for performing the NMR experiments.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
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|
Call Number |
c:irua:127758 |
Serial |
3977 |
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Permanent link to this record |
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Author |
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
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Title |
Free energy barriers from biased molecular dynamics simulations |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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|
Volume |
153 |
Issue |
11 |
Pages |
114118 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. |
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Place of Publication |
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Wos |
000574665600004 |
Publication Date |
2020-09-21 |
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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 |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
|
Open Access |
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|
Notes |
Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
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Call Number |
PLASMANT @ plasmant @c:irua:172456 |
Serial |
6420 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
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Volume |
7 |
Issue |
7 |
Pages |
5280-5286 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations. |
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Place of Publication |
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Language |
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Wos |
000380893900059 |
Publication Date |
2016-05-05 |
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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 |
2041-6520 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.668 |
Times cited |
22 |
Open Access |
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Notes |
K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. |
Approved |
Most recent IF: 8.668 |
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Call Number |
c:irua:134577 c:irua:135670 |
Serial |
4105 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
20 |
Issue |
13 |
Pages |
8456-8459 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field. |
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Place of Publication |
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Wos |
000428779700007 |
Publication Date |
2018-03-12 |
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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 |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. |
Approved |
Most recent IF: 4.123 |
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Call Number |
PLASMANT @ plasmant @c:irua:150357 |
Serial |
4916 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
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Volume |
11 |
Issue |
11 |
Pages |
4545-4554 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. |
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Place of Publication |
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Language |
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Wos |
000362921700004 |
Publication Date |
2015-09-02 |
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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 |
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Series Issue |
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Edition |
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ISSN |
1549-9618 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.245 |
Times cited |
41 |
Open Access |
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Notes |
K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. |
Approved |
Most recent IF: 5.245; 2015 IF: 5.498 |
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Call Number |
c:irua:128183 |
Serial |
3991 |
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Permanent link to this record |
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Author |
Wang, K.; Ceulemans, S.; Zhang, H.; Tsonev, I.; Zhang, Y.; Long, Y.; Fang, M.; Li, X.; Yan, J.; Bogaerts, A. |
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Title |
Inhibiting recombination to improve the performance of plasma-based CO2 conversion |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
481 |
Issue |
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Pages |
148684 |
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Keywords |
A1 Journal Article; Plasma-based CO2 splitting Recombination reactions In-situ gas sampling Fluid dynamics modeling Kinetics modeling Afterglow quenching; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Warm plasma offers a promising route for CO2 splitting into valuable CO, yet recombination reactions of CO with oxygen, forming again CO2, have recently emerged as critical limitation. This study combines experiments and fluid dynamics + chemical kinetics modelling to comprehensively analyse the recombination reactions upon CO2 splitting in an atmospheric plasmatron. We introduce an innovative in-situ gas sampling technique, enabling 2D spatial mapping of gas product compositions and temperatures, experimentally confirming for the first time the substantial limiting effect of CO recombination reactions in the afterglow region. Our results show that the CO mole fraction at a 5 L/min flow rate drops significantly from 11.9 % at a vertical distance of z = 20 mm in the afterglow region to 8.6 % at z = 40 mm. We constructed a comprehensive 2D model that allows for spatial reaction rates analysis incorporating crucial reactions, and we validated it to kinetically elucidate this phenomenon. CO2 +M⇌O+CO+M and CO2 +O⇌CO+O2 are the dominant reactions, with the forward reactions prevailing in the plasma region and the backward reactions becoming prominent in the afterglow region. These results allow us to propose an afterglow quenching strategy for performance enhancement, which is further demonstrated through a meticulously developed plasmatron reactor with two-stage cooling. Our approach substantially increases the CO2 conversion (e.g., from 6.6 % to 19.5 % at 3 L/min flow rate) and energy efficiency (from 13.5 % to 28.5 %, again at 3 L/min) and significantly shortens the startup time (from ~ 150 s to 25 s). Our study underscores the critical role of inhibiting recombination reactions in plasma-based CO2 conversion and offers new avenues for performance enhancement. |
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Place of Publication |
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Wos |
001168999200001 |
Publication Date |
2024-01-10 |
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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 |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
15.1 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
Key Research and Development Program of Zhejiang Province, 2023C03129 ; Vlaamse regering; European Research Council; National Natural Science Foundation of China, 51976191 52276214 ; Horizon 2020 Framework Programme; Fonds De La Recherche Scientifique – FNRS; Fonds Wetenschappelijk Onderzoek, 1101524N ; Vlaams Supercomputer Centrum; Horizon 2020, 101081162 810182 ; European Research Council; |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:204352 |
Serial |
8993 |
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Permanent link to this record |
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Author |
Wee, L.H.; Meledina, M.; Turner, S.; Custers, K.; Kerkhofs, S.; Van Tendeloo, G.; Martens, J.A. |
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Title |
Hematite iron oxide nanorod patterning inside COK-12 mesochannels as an efficient visible light photocatalyst |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
3 |
Issue |
3 |
Pages |
19884-19891 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The uniform dispersion of functional oxide nanoparticles on the walls of ordered mesoporous silica to tailor optical, electronic, and magnetic properties for biomedical and environmental applications is a scientific challenge. Here, we demonstrate homogeneous confined growth of 5 nanometer-sized hematite iron oxide (α-Fe2O3) inside mesochannels of ordered mesoporous COK-12 nanoplates. The three-dimensional inclusion of the α-Fe2O3 nanorods in COK-12 particles is studied using high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM), energy-dispersive X-ray (EDX) spectroscopy and electron tomography. High resolution imaging and EDX spectroscopy provide information about the particle size, shape and crystal phase of the loaded α-Fe2O3 material, while electron tomography provides detailed information on the spreading of the nanorods throughout the COK-12 host. This nanocomposite material, having a semiconductor band gap energy of 2.40 eV according to diffuse reflectance spectroscopy, demonstrates an improved visible light photocatalytic degradation activity with rhodamine 6G and 1-adamantanol model compounds. |
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Wos |
000362041300033 |
Publication Date |
2015-08-26 |
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Series Editor |
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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 |
9 |
Open Access |
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Notes |
L.H.W. and S.T. thank the FWO-Vlaanderen for a postdoctoral research fellowship (12M1415N) and under contract number G004613N . J.A.M gratefully acknowledge financial supports from Flemish Government (Long-term structural funding-Methusalem). Collaboration among universities was supported by the Belgian Government (IAP-PAI network). |
Approved |
Most recent IF: 8.867; 2015 IF: 7.443 |
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Call Number |
c:irua:132567 |
Serial |
3959 |
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Permanent link to this record |
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Author |
Zani, V.; Renero-Lecuna, C.; Jimenez de Aberasturi, D.; di Silvio, D.; Kavak, S.; Bals, S.; Signorini, R.; Liz-Marzán, L.M. |
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Title |
Core–Shell Colloidal Nanocomposites for Local Temperature Monitoring during Photothermal Heating |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
The 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 |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
Determining temperature changes at the heating site to accurately control thermal treatments has been a major goal in the field of nanothermometry. In this study, we address the need to effectively monitor local temperature during the application of photothermal therapies, which is essential to prevent uncontrolled heating induced by nanoparticle sensitizers used in such treatments. For this purpose, we developed a synthetic protocol to produce a nanocomposite probe that allows local photothermal heating and simultaneous in situ optical nanothermometry, within the biological transparency windows. The nanocomposite material comprises gold nanorods for light-to-heat conversion and neodymium (Nd3+)-based nanoparticles for local temperature monitoring. An inert spacer made of mesoporous silica provides a core-shell structure and ensures uniform separation between both functionalities to prevent photoluminescence quenching. By using an 808 nm laser as the source for both heating and photoluminescence excitation, we demonstrate a direct correlation between local temperature and near infrared Nd3+ emission intensities, thereby providing precise local temperature monitoring. Different levels of local heating were studied by varying the incident laser power, resulting in a maximum temperature increase of 47 °C detected with the nanothermometers. Albeit presented here as a proof of concept, this concept can be translated to the design of materials for photothermal therapy. |
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Wos |
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Publication Date |
2024-10-03 |
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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 |
3.7 |
Times cited |
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Open Access |
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Notes |
L.L.L.-M. acknowledges financial support by the Spanish Agencia Estatal de Investigación and FEDER (PID2023-151281OB-I00), S.K. acknowledges the Flemish Fund for Scientific Research (FWO Vlaanderen) through a PhD research grant (Project numbers: 1181122N & 1181124N) and the European Research Council (CoG 815128, REALNANO). |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
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Call Number |
EMAT @ emat @ |
Serial |
9328 |
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Permanent link to this record |
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Author |
Sánchez-Iglesias, A.; Claes, N.; Solís, D.M.; Taboada, J.M.; Bals, S.; Liz-Marzán, L.M.; Grzelczak, M. |
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Title |
Reversible Clustering of Gold Nanoparticles under Confinement |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
57 |
Issue |
57 |
Pages |
3183-3186 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A limiting factor of solvent-induced nanoparticle self-assembly is the need for constant sample dilution in assembly/disassembly cycles. Changes in the nanoparticle concentration alter the kinetics of the subsequent assembly process, limiting optical signal recovery. Herein, we show that upon confining hydrophobic nanoparticles in permeable silica nanocapsules, the number of nanoparticles participating in cyclic aggregation remains constant despite bulk changes in solution, leading to highly reproducible plasmon band shifts at different solvent compositions. |
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Wos |
000426759900031 |
Publication Date |
2018-02-21 |
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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 |
1433-7851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
53 |
Open Access |
OpenAccess |
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Notes |
L.M.L.-M. and M.G. acknowledge funding from the Spanish MINECO (Grant #MAT2013-46101R). N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). D.M.S., and J.M.T, acknowledge funding from the European Regional Development Fund (ERDF) and the Spanish MINECO (Projects TEC2017-85376-C2-1-R, TEC2017-85376-C2-2-R), and from the ERDF and the Galician Regional Government under agreement for funding the Atlantic Research Center for Information and Communication Technologies (AtlantTIC). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ECAS_Sara |
Approved |
Most recent IF: 11.994 |
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Call Number |
EMAT @ emat @c:irua:149558UA @ admin @ c:irua:149558 |
Serial |
4911 |
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Permanent link to this record |
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Author |
Otero-Martinez, C.; Imran, M.; Schrenker, N.J.; Ye, J.; Ji, K.; Rao, A.; Stranks, S.D.; Hoye, R.L.Z.; Bals, S.; Manna, L.; Perez-Juste, J.; Polavarapu, L. |
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Title |
Fast A-site cation cross-exchange at room temperature : single-to double- and triple-cation halide perovskite nanocrystals |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
61 |
Issue |
34 |
Pages |
e202205617-11 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We report here fast A-site cation cross-exchange between APbX(3) perovskite nanocrystals (NCs) made of different A-cations (Cs (cesium), FA (formamidinium), and MA (methylammonium)) at room temperature. Surprisingly, the A-cation cross-exchange proceeds as fast as the halide (X=Cl, Br, or I) exchange with the help of free A-oleate complexes present in the freshly prepared colloidal perovskite NC solutions. This enabled the preparation of double (MACs, MAFA, CsFA)- and triple (MACsFA)-cation perovskite NCs with an optical band gap that is finely tunable by their A-site composition. The optical spectroscopy together with structural analysis using XRD and atomically resolved high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and integrated differential phase contrast (iDPC) STEM indicates the homogeneous distribution of different cations in the mixed perovskite NC lattice. Unlike halide ions, the A-cations do not phase-segregate under light illumination. |
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Wos |
000823857300001 |
Publication Date |
2022-06-24 |
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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 |
1433-7851; 0570-0833 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
16.6 |
Times cited |
28 |
Open Access |
OpenAccess |
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Notes |
L.P. acknowledges the support from the Spanish Ministerio de Ciencia e Innovacion through Ramon y Cajal grant (RYC2018-026103-I) and the Spanish State Research Agency (Grant No. PID2020-117371RA-I00), the grant from the Xunta de Galicia (ED431F2021/05). N.J.S. acknowledges financial support from the Research Foundation-Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N). S.B. thanks the financial support of the European Research Council (ERC-CoG-2019815128) and of the European Commission (EUSMI, Grant 731019). R.L.Z.H. thanks the Royal Academy of Engineering through the Research Fellowships scheme (No.: RF\201718\1701). S.D.S. and K.J. acknowledge the Royal Society for funding. S.D.S. acknowledges the Royal Society and Tata Group (UF150033). The work has received funding from the European Research Council under the European Union's Horizon 2020 research and innovation programme (HYPERION -grant agreement no. 756962). The authors acknowledge the Engineering and Physical Sciences Research Council (EPSRC) for funding (EP/R023980/1). M.I. and L.M. acknowledge financial support from the Italian Ministry of University and Research (MIUR) through the Flag-Era JTC2019 project “Solution-Processed Perovskite/Graphene Nanocomposites for Self-Powered Gas Sensors” (PeroGaS). The authors acknowledge the Universidade de Vigo/CISUG for open access funding. |
Approved |
Most recent IF: 16.6 |
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Call Number |
UA @ admin @ c:irua:189675 |
Serial |
7083 |
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Permanent link to this record |