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Records |
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Author |
Scandura, G.; Kumari, P.; Palmisano, G.; Karanikolos, G.N.; Orwa, J.; Dumee, L.F. |
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Title |
Nanoporous Dealloyed Metal Materials Processing and Applications?A Review |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Industrial and engineering chemistry research |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The development of porous metal materials with pore geometries and sizes at the nanoscale offers promising opportunities for the development of smart responsive interfaces for separation and catalytic applications and as building blocks for complex composite materials. Dealloying is an innovative technique based on selective removal of a sacrificial metal from a metal alloy to engineer surface textures and pores across significant thicknesses. Dealloyed structures may be processed over large scales and for a range of source alloys, offering unprecedented manufacturing opportunities. This review presents the operations and challenges of dealloying routes and discusses avenues for process optimizations and improvements, aiming at the development of scalable nanoporous materials. The potential of dealloyed materials for catalytic and sensing applications is expanded and benchmarked against reference materials. Future prospects and applications of dealloyed materials toward surface reactivity control and pore architecture development are highlighted. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000918107700001 |
Publication Date |
2023-01-13 |
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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 |
0888-5885; 1520-5045 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.2 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved  |
Most recent IF: 4.2; 2023 IF: 2.843 |
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Call Number |
UA @ admin @ c:irua:199419 |
Serial |
8904 |
| Permanent link to this record |
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Author |
Akbulut, S.; Cevik, U.; Van, A.A.; De Wael, K.; Van Grieken, R. |
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Title |
Precision and accuracy of ST-EDXRF performance for As determination comparing with ICP-MS and evaluation of As deviation in the soil media |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Chemosphere |
Abbreviated Journal |
Chemosphere |
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Volume |
96 |
Issue |
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Pages |
16-22 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The present study was conducted to (i) determine the precision and accuracy of arsenic measurement in soil samples using ST-EDXRF by comparison with the results of ICP-MS analyses and (ii) identify the relationship of As concentration with soil characteristics. For the analysis of samples, inductively coupled plasma mass spectrometry (ICP-MS) and energy dispersive X-ray fluorescence spectrometry (EDXRF) were performed. According to the results found in the soil samples, the addition of HCl to HNO3, used for the digestion gave significant variations in the recovery of As. However, spectral interferences between peaks for As and Pb can affect detection limits and accuracy for XRF analysis. When comparing the XRF and ICP-MS results a correlation was observed with R2 = 0.8414. This means that using a ST-EDXRF spectrometer, it is possible to achieve accurate and precise analysis by the calibration of certified reference materials and choosing an appropriate secondary target. On the other hand, with regard to soil characteristics analyses, the study highlighted that As is mostly anthropogenically enriched in the studied area. |
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Place of Publication |
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Language |
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Wos |
000328182200002 |
Publication Date |
2013-08-14 |
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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 |
0045-6535; 1879-1298 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.208 |
Times cited |
5 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 4.208; 2014 IF: 3.340 |
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Call Number |
UA @ admin @ c:irua:109437 |
Serial |
5782 |
| Permanent link to this record |
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Author |
Goemans, M.; Clarysse, P.; Joannès, J.; de Clercq, P.; Lenaerts, S.; Matthys, K.; Boels, K. |
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Title |
Catalytic Nox reduction with simultaneous dioxin and furan oxidation |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Chemosphere |
Abbreviated Journal |
Chemosphere |
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Volume |
54 |
Issue |
9 |
Pages |
1357-1365 |
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Keywords |
A1 Journal article |
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Abstract |
The engineering, construction, performance and running costs of a catalytic flue gas cleaning component in the low dust area of a municipal waste incinerator is discussed. For this purpose, the case study of a Flemish incineration plant is presented, covering the history, the design procedure of the catalyst, relevant process data and the financial aspects. A reliable PCDD/F-destruction by means of oxidation by the catalyst to typical values of 0.001 ng TEQ/Nm3 has been demonstrated. At the same time, NOx− and CO-emissions are reduced by 90% and 20% to about 50 mg/Nm3 and below 10 mg/Nm3, respectively. |
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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 |
000188293500011 |
Publication Date |
2003-12-02 |
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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 |
0045-6535; 1879-1298 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
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Impact Factor |
4.208 |
Times cited |
|
Open Access |
|
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Notes |
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Approved |
Most recent IF: 4.208; 2004 IF: 2.359 |
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Call Number |
UA @ admin @ c:irua:82011 |
Serial |
5931 |
| Permanent link to this record |
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Author |
Goemans, M.; Clarysse, P.; Joannès, J.; de Clercq, P.; Lenaerts, S.; Matthys, K.; Boels, K. |
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Title |
Catalytic Nox reduction with simultaneous dioxin and furan oxidation |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Chemosphere |
Abbreviated Journal |
Chemosphere |
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Volume |
50 |
Issue |
4 |
Pages |
489-497 |
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Keywords |
A1 Journal article |
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Abstract |
The engineering, construction, performance and running costs of a catalytic flue gas cleaning component in the low dust area of a municipal waste incinerator is discussed. For this purpose, the case study of a Flemish incineration plant is presented, covering the history, the design procedure of the catalyst, relevant process data and the financial aspects. A reliable PCDD/F-destruction by means of oxidation by the catalyst to typical values of 0.001 ng TEQ/N m3 has been demonstrated. At the same time, NOx- and CO-emissions are reduced by 90% and 20% to about 50 mg/N m3 and below 10 mg/N m3, respectively. |
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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 |
000180078200004 |
Publication Date |
2002-12-10 |
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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 |
0045-6535; 1879-1298 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
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Impact Factor |
4.208 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.208; 2003 IF: 1.904 |
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Call Number |
UA @ admin @ c:irua:82010 |
Serial |
5932 |
| Permanent link to this record |
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Author |
Castanheiro, A.; Joos, P.; Wuyts, K.; De Wael, K.; Samson, R. |
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Title |
Leaf-deposited semi-volatile organic compounds (SVOCs) : an exploratory study using GCxGC-TOFMS on leaf washing solutions |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemosphere |
Abbreviated Journal |
Chemosphere |
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Volume |
214 |
Issue |
214 |
Pages |
103-110 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Airborne particulate matter (PM) includes semi-volatile organic compounds (SVOCs), which can be deposited on vegetation matrices such as plant leaves. In alternative to air-point measurements or artificial passive substrates, leaf monitoring offers a cost-effective, time-integrating means of assessing local air quality. In this study, leaf washing solutions from ivy (Hedera hibernica) leaves exposed during one-month at different land use classes were explored via comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GCxGC-TOFMS). The composition of leaf-deposited SVOCs, corrected for those of unexposed leaves, was compared against routinely monitored pollutants concentrations (PM10, PM2.5, O3, NO2, SO2) measured at co-located air monitoring stations. The first study on leaf-deposited SVOCs retrieved from washing solutions, herein reported, delivered a total of 911 detected compounds. While no significant land use (rural, urban, industrial, traffic, mixed) effects were observed, increasing exposure time (from one to 28 days) resulted in a higher number and diversity of SVOCs, suggesting cumulative time-integration to be more relevant than local source variations between sites. After one day, leaf-deposited SVOCs were mainly due to alcohols, N-containing compounds, carboxylic acids, esters and lactones, while ketones, diketones and hydrocarbons compounds gained relevance after one week, and phenol compounds after one month. As leaf-deposited SVOCs became overall more oxidized throughout exposure time, SVOCs transformation or degradation at the leaf surface is suggested to be an important phenomenon. This study confirmed the applicability of GCxGC-TOFMS to analyze SVOCs from leaf washing solutions, further research should include validation of the methodology and comparison with atmospheric organic pollutants. |
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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 |
000449891300013 |
Publication Date |
2018-09-13 |
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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 |
0045-6535; 1879-1298 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.208 |
Times cited |
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Open Access |
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Notes |
; The authors thank the Flemish Environment Agency (VMM) for their collaboration and air quality data; Sam Dekkers and Jonathan Van Waeyenbergh for their help with sample collection. The study was performed using a study set-up funded by the Special Research Fund of the University of Antwerp (KPBOF 2014, no. FFB 140090 'Tree leaf surface properties as dynamic drivers of particulate matter-leaf interaction and phyllosphere microbial communities'). A.C. acknowledges the Research Foundation Flanders (FWO) for her SB PhD fellowship. ; |
Approved |
Most recent IF: 4.208 |
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Call Number |
UA @ admin @ c:irua:153509 |
Serial |
5692 |
| Permanent link to this record |
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Author |
Buczyńska, A.J.; Geypens, B.; Van Grieken, R.; De Wael, K. |
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Title |
Stable carbon isotopic ratio measurement of polycyclic aromatic hydrocarbons as a tool for source identification and apportionment : a review of analytical methodologies |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
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Volume |
105 |
Issue |
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Pages |
435-450 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The measurement of the ratio of stable isotopes of carbon (13C/12C expressed as a δ13C) in the individual components of a sample may be used as a means to identify the origin of these components. This article reviews the approaches and reports on the successes and failures of source identification and apportionment of Polycyclic Aromatic Hydrocarbons (PAHs) with the use of compound-specific isotope analysis (CSIA). One of the conditions for a precise and accurate analysis of isotope ratios with the use of GC-C-IRMS is the need for well separated peaks, with no co-elutions, and reduced unresolved complex mixture (UCM). Additionally, special care needs to be taken for an investigation of possible isotope fractionation effects introduced during the analytical treatment of samples. With the above-mentioned problems in mind, this review discusses in detail and compares current laboratory methodologies, mainly in the extraction and subsequent clean-up techniques used for environmental samples (air particulate matter, soil and sediments). Sampling strategies, the use of isotopic internal standards and the ranges for precision and accuracy are also reported and discussed. |
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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 |
000319088500064 |
Publication Date |
2012-10-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0039-9140; 1873-3573 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.162 |
Times cited |
19 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 4.162; 2013 IF: 3.511 |
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Call Number |
UA @ admin @ c:irua:102091 |
Serial |
5845 |
| Permanent link to this record |
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Author |
Anaf, W.; Horemans, B.; Van Grieken, R.; De Wael, K. |
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Title |
Chemical boundary conditions for the classification of aerosol particles using computer controlled electron probe microanalysis |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
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Volume |
101 |
Issue |
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Pages |
420-427 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
A method for the classification of individual aerosol particles using computer controlled electron probe microanalysis is presented. It is based on chemical boundary conditions (CBC) and enables quick and easy processing of a large set of elemental concentration data (mass%), derived from the X-ray spectra of individual particles. The particles are first classified into five major classes (sea salt related, secondary inorganic, minerals, iron-rich and carbonaceous), after which advanced data mining can be performed by examining the elemental composition of particles within each class into more detail (e.g., by ternary diagrams). The CBC method is validated and evaluated by comparing its results with the output obtained with hierarchical cluster analysis (HCA) for well-known standard particles as well as real aerosol particles collected with a cascade impactor. The CBC method gives reliable results and has a major advantage compared to HCA. CBC is based on boundary conditions that are derived from chemical logical thinking and does not require a translation of a mathematical algorithm output as does HCA. Therefore, the CBC method is more objective and enables comparison between samples without intermediate steps. |
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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 |
000313084400061 |
Publication Date |
2012-09-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0039-9140; 1873-3573 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.162 |
Times cited |
3 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 4.162; 2012 IF: 3.498 |
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Call Number |
UA @ admin @ c:irua:101336 |
Serial |
5511 |
| Permanent link to this record |
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Author |
Kontozova-Deutsch, V.; Deutsch, F.; Bencs, L.; Krata, A.; Van Grieken, R.; De Wael, K. |
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Title |
Optimization of the ion chromatographic quantification of airborne fluoride, acetate and formate in the Metropolitan Museum of Art, New York |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
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Volume |
86 |
Issue |
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Pages |
372-376 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Ion chromatographic (IC) methods have been compared in order to achieve an optimal separation of fluoride, acetate and formate under various elution conditions on two formerly introduced analytical columns (i and ii) and a novel one (iii): (i) an IonPac AS14 (250 mm × 4 mm I.D.), (ii) Allsep A-2 (150 mm × 4.6 mm I.D.), and (iii) an IC SI-50 4E (250 mm (length) × 4 mm (internal diameter – I.D.)). The IC conditions for the separation of the anions concerned were optimized on the IC SI-50 4E column. A near baseline separation of these anions was attained on the IonPac AS14, whereas the peaks of fluoride and acetate could not be resolved on the Allsep A-2. A baseline separation for the three anions was achieved on the IC SI-50 4E column, when applying an eluent mixture of 3.2 mmol/L Na2CO3 and 1.0 mmol/L NaHCO3 with a flow rate of 1.0 mL/min. The highest precision of 1.7, 3.0 and 2.8% and the best limits of detection (LODs) of 0.014, 0.22 and 0.17 mg/L for fluoride, acetate and formate, respectively, were obtained with the IC SI-50 4E column. Hence, this column was applied for the determination of the acetic and formic acid contents of air samples taken by means of passive gaseous sampling at the Metropolitan Museum of Art in New York, USA. Atmospheric concentrations of acetic and formic acid up to 1050 and 450 μg/m3, respectively, were found in non-aerated showcases of the museum. In galleries and outdoors, rather low levels of acetic and formic acid were detected with average concentrations of 50 and 10 μg/m3, respectively. The LOD data of acetate and formate on the IC SI-50 4E column correspond to around 0.5 μg/m3 for both acetic and formic acid in air samples. |
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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 |
000298126300048 |
Publication Date |
2011-09-24 |
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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 |
0039-9140; 1873-3573 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.162 |
Times cited |
19 |
Open Access |
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Notes |
; The authors gratefully acknowledge the support of Marco Leona and the staff of the Metropolitan Museum of Art in New York during the sampling campaigns. The technical assistance and advice by Dr. Takashi Kotsuka and Shodex Benelux are acknowledged as well. ; |
Approved |
Most recent IF: 4.162; 2011 IF: 3.794 |
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Call Number |
UA @ admin @ c:irua:92066 |
Serial |
5762 |
| Permanent link to this record |
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Author |
Janssens, K.; Bogaerts, A.; van Grieken, R. |
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Title |
Colloquium Spectroscopicum Internationale 34, Antwerp, Belgium, 4-9 September 2005: preface |
Type |
Editorial |
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Year |
2006 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
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Volume |
70 |
Issue |
5 |
Pages |
907-908 |
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Keywords |
Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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 |
Pergamon |
Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000242871900001 |
Publication Date |
2006-11-01 |
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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 |
0039-9140; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4.162 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.162; 2006 IF: 2.810 |
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Call Number |
UA @ lucian @ c:irua:61094 |
Serial |
392 |
| Permanent link to this record |
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Author |
Mueller, G.; Stahnke, F.; Bleiner, D. |
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Title |
Fast steel-cleanness characterization by means of laser-assisted plasma spectrometric methods |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry
T2 – 34th Colloquium Spectroscopicum Internationale, SEP 04-09, 2005, Univ Antwerp, Antwerp, BELGIUM |
Abbreviated Journal |
Talanta |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Laser-assisted plasma spectrometry is a palette of analytical techniques (L-OES, LA-ICP-MS) capable of fast spatially-resolved elemental analysis in the micrometer range. For fast estimation of the occurrence in steel samples of non-metallic inclusions, which degrade the material's technical properties, simultaneous OES detection and sequential ICP-MS detection were compared. Histograms were obtained for the intensity distribution of the acquired signals (laser pulse statistics). The skewness coefficient of the histograms for Al (indicator of non-metallic inclusions) was found to be clearly dependent on the fraction of non-metallic inclusions in the case of scanning L-OES. For LA-ICP-MS less clear dependence was observed, which was influenced by the acquisition characteristics. In fact, less measurement throughput limited for LA-ICP-MS the counting statistics to an extent that overrides the benefit of higher detection power as compared to L-OES. (c) 2006 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
Pergamon |
Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000242871900015 |
Publication Date |
2006-07-06 |
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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 |
0039-9140; 1873-3573 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.162 |
Times cited |
12 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.162; 2006 IF: 2.810 |
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Call Number |
UA @ lucian @ c:irua:103122 |
Serial |
4518 |
| Permanent link to this record |
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Author |
Bleiner, D.; Macri, M.; Gasser, P.; Sautter, V.; Maras, A. |
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Title |
FIB, TEM and LA-ICPMS investigations on melt inclusions in Martian meteorites – Analytical capabilities and geochemical insights |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In order to obtain full information coverage on melt inclusions in Martian meteorites (subgroup nakhlites) complementary micro-analytical techniques were used, i.e. focused ion beam, transmission electron microscopy and laser ablation. Using focused ion beam several lamellae for transmission electron microscopy were prepared and secondary electron images of cross-sections could be acquired. Laser ablation-inductively coupled plasma mass spectrometry analyses were performed on selected inclusions to obtain mass-oriented bulk composition of inclusions at depth. The differences in composition between melt inclusions in olivine and augite crystals would suggest a xenocrystic origin for olivine. Furthermore, electron diffraction patterns clearly indicated that the SiO2-rich phase in inclusions from augite in meteorites from Northwest Africa site is re-crystallized, whereas it is still vitreous in the inclusions from Nakhla sampling site. Therefore, different post-entrapment evolutions were active for the two nakhlite meteorite sets, the Nakhla and the NWA817 set. Melt inclusions in Nakhla olivine presented alteration veins, which were presumably produced before their landing on Earth. If this is the case, this would indicate a alteration stage already on Mars with all the consequence in terms of climate history. Melt inclusions in Nakhla augite resulted unaffected by any alteration or modification following the entrapment, and therefore represent the best candidate to indicate the pristine magma composition. (c) 2005 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
|
| |
Publisher |
Pergamon |
Place of Publication |
Oxford |
Editor |
|
| |
Language |
|
Wos |
000235509900028 |
Publication Date |
2005-09-24 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0039-9140; 1873-3573 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.162 |
Times cited |
9 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.162; 2006 IF: 2.810 |
| |
Call Number |
UA @ lucian @ c:irua:95092 |
Serial |
4519 |
| Permanent link to this record |
| |
|
| |
|
Author |
Rahemi, V.; Trashin, S.; Meynen, V.; De Wael, K. |
| |
Title |
An adhesive conducting electrode material based on commercial mesoporous titanium dioxide as a support for Horseradish peroxidase for bioelectrochemical applications |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
| |
Volume |
146 |
Issue |
|
Pages |
689-693 |
| |
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
An adhesive conducting electrode material containing of graphite, biocompatible ion exchange polymer nafion® and commercial mesoporous TiO2 impregnated with horseradish peroxidase (HRP) is prepared and characterized by amperometric, UVvis and N2 sorption methods. The factors influencing the performance of the resulting biosensor are studied in detail. The optimal electrode material consists of 45% graphite, 50% impregnated HRPTiO2 and 5% nafion®. The optimum conditions for H2O2 reduction are an applied potential of 0.3 V and 0.1 mM hydroquinone. Sensitivity and limit of detection in the optimum conditions are 1 A M−1 cm−2 and 1 µM correspondingly. The N2 sorption results show that the pore volume of TiO2 decreases sharply upon adsorption of HRP. The preparation process of the proposed enzyme electrode is straightforward and potentially can be used for preparation of carbon paste electrodes for bioelectrochemical detections. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000363815600093 |
Publication Date |
2015-06-24 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0039-9140; 1873-3573 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.162 |
Times cited |
7 |
Open Access |
|
| |
Notes |
; The authors thank the Fund for Scientific Research – Flanders (FWO) (Grant G.0687.13), the GOA-BOF UA 2013-2016 (project-ID 28312) for funding and Ward Huybrechts of the University of Antwerp, Laboratory of Adsorption and Catalysis (LADCA) for help with the N<INF>2</INF> sorption. ; |
Approved |
Most recent IF: 4.162 |
| |
Call Number |
UA @ admin @ c:irua:126495 |
Serial |
5458 |
| Permanent link to this record |
| |
|
| |
|
Author |
Florea, A.; Cowen, T.; Piletsky, S.; De Wael, K. |
| |
Title |
Polymer platforms for selective detection of cocaine in street samples adulterated with levamisole |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
| |
Volume |
186 |
Issue |
186 |
Pages |
362-367 |
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
Accurate drug detection is of utmost importance for fighting against drug abuse. With a high number of cutting agents and adulterants being added to cut or mask drugs in street powders the number of false results is increasing. We demonstrate for the first time the usefulness of employing polymers readily synthesized by electrodeposition to selectively detect cocaine in the presence of the commonly used adulterant levamisole. The polymers were selected by computational modelling to exhibit high binding affinity towards cocaine and deposited directly on the surface of graphene-modified electrodes via electropolymerization. The resulting platforms allowed a distinct electrochemical signal for cocaine, which is otherwise suppressed by levamisole. Square wave voltammetry was used to quantify cocaine alone and in the presence of levamisole. The usefulness of the platforms was demonstrated in the screening of real street samples. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000435048800049 |
Publication Date |
2018-04-25 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0039-9140; 1873-3573 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.162 |
Times cited |
9 |
Open Access |
|
| |
Notes |
; This project has received funding from the European Union's Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie Grant Agreement no. 753223 Narcoreader. This work was also supported by IOF-SBO (UAntwerp). The authors thank Gert Nuyts for the help with SEM analyses. ; |
Approved |
Most recent IF: 4.162 |
| |
Call Number |
UA @ admin @ c:irua:151250 |
Serial |
5777 |
| Permanent link to this record |
| |
|
| |
|
Author |
Ryabova, A.S.; Bonnefont, A.; Zagrebin, P.; Poux, T.; Sena, R.P.; Hadermann, J.; Abakumov, A.M.; Kerangueven, G.; Istomin, S.Y.; Antipov, E.V.; Tsirlina, G.A.; Savinova, E.R. |
| |
Title |
Study of hydrogen peroxide reactions on manganese oxides as a tool to decode the oxygen reduction reaction mechanism |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
ChemElectroChem |
Abbreviated Journal |
Chemelectrochem |
| |
Volume |
3 |
Issue |
3 |
Pages |
1667-1677 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Hydrogen peroxide has been detected as a reaction intermediate in the electrochemical oxygen reduction reaction (ORR) on transition-metal oxides and other electrode materials. In this work, we studied the electrocatalytic and catalytic reactions of hydrogen peroxide on a set of Mn oxides, Mn2O3, MnOOH, LaMnO3, MnO2, and Mn3O4, that adopt different crystal structures to shed light on the mechanism of the ORR on these materials. We then combined experiment with kinetic modeling with the objective to correlate the differences in the ORR activity to the kinetics of the elementary reaction steps, and we uncovered the importance of structural and compositional factors in the catalytic activity of the Mn oxides. We concluded that the exceptional activity of Mn2O3 in the ORR is due to its high catalytic activity both in the reduction of oxygen to hydrogen peroxide and in the decomposition of the latter, and furthermore, we proposed a tentative link between crystal structure and reactivity. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
Wiley |
Place of Publication |
Place of publication unknown |
Editor |
|
| |
Language |
|
Wos |
000388377200019 |
Publication Date |
2016-07-14 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2196-0216 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.136 |
Times cited |
20 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.136 |
| |
Call Number |
UA @ lucian @ c:irua:139202 |
Serial |
4449 |
| Permanent link to this record |
| |
|
| |
|
Author |
Trashin, S.; De Jong, M.; Meynen, V.; Dewilde, S.; De Wael, K. |
| |
Title |
Attaching redox proteins onto electrode surfaces by bis-silane |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
ChemElectroChem |
Abbreviated Journal |
Chemelectrochem |
| |
Volume |
3 |
Issue |
7 |
Pages |
1035-1038 |
| |
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
Immobilization of redox proteins on electrode surfaces is of special interest for mechanistic studies and applications because of a well-controlled redox state of protein molecules by a polarized electrode and fast electron transfer kinetics, free from diffusion limitation. Here, bis-organosilane (1,2-bis(trimethoxysilyl)ethane) was applied as a fresh solution in a pH 7 phosphate buffer without use of any organic solvent, sol-gel or mesoporous bulk matrix. A short aging period of 30 minutes before deposition on the electrodes was optimal for the immobilization of proteins. Three redox proteins (cytochrome c, neuroglobin and GLB-12) were confined to the gold surface of electrodes with high coverages and stability, indicating that the suggested technique is simple, efficient and generic in nature. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000380043500001 |
Publication Date |
2016-03-09 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2196-0216 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.136 |
Times cited |
4 |
Open Access |
|
| |
Notes |
; The authors thank the Fund for Scientific Research-Flanders (FWO) (Grant G.0687.13) and the GOA-BOF UA 2013-2016 (project ID 28312) for funding. ; |
Approved |
Most recent IF: 4.136 |
| |
Call Number |
UA @ admin @ c:irua:132628 |
Serial |
5485 |
| Permanent link to this record |
| |
|
| |
|
Author |
Mirbagheri, N.; Campos, R.; Ferapontova, E.E. |
| |
Title |
Electrocatalytic oxidation of water by OH- – and H₂O-capped IrOx nanoparticles electrophoretically deposited on graphite and basal plane HOPG : effect of the substrate electrode |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Chemelectrochem |
Abbreviated Journal |
Chemelectrochem |
| |
Volume |
8 |
Issue |
9 |
Pages |
1632-1641 |
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
Iridium oxide (IrOx) is one of the most efficient electrocatalysts for water oxidation reaction (WOR). Here, WOR electrocatalysis by 1.6 nm IrOx nanoparticles (NPs) electrophoretically deposited onto spectroscopic graphite (Gr) and basal plane highly ordered pyrolytic graphite (HOPG) was studied as a function of NPs' capping ligands and electrodeposition substrate. On Gr, OH-- and H2O-capped NPs exhibited close sub-monolayer surface coverages and specific electrocatalytic activity of 18.9-23.5 mA nmol(-1) of Ir-IV/V sites, at 1 V and pH 7. On HOPG, OH--capped NPs produced films with a diminished WOR activity of 5.17 +/- 2.40 mA nmol(-1). Electro-wettability-induced changes impeded electrophoretic deposition of H2O-capped NPs on HOPG, WOR currents being 25-fold lower than observed for OH--capped ones. The electrocatalysis efficiency correlated with hydrophilic properties of the substrate electrodes, affecting morphological and as a result catalytic properties of the formed IrOx films. These results, important both for studied and related carbon nanomaterials systems, allow fine-tuning of electrocatalysis by a proper choice of the substrate electrode. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000664219100012 |
Publication Date |
2021-04-16 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2196-0216 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.136 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 4.136 |
| |
Call Number |
UA @ admin @ c:irua:179719 |
Serial |
7859 |
| Permanent link to this record |
| |
|
| |
|
Author |
Thiruvottriyur Shanmugam, S.; Van Echelpoel, R.; Boeye, G.; Eliaerts, J.; Samanipour, M.; Ching, H.Y.V.; Florea, A.; Van Doorslaer, S.; Van Durme, F.; Samyn, N.; Parrilla, M.; De Wael, K. |
| |
Title |
Towards developing a screening strategy for ecstasy : revealing the electrochemical profile |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Chemelectrochem |
Abbreviated Journal |
Chemelectrochem |
| |
Volume |
8 |
Issue |
24 |
Pages |
4826-4834 |
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| |
Abstract |
This article describes the development of an electrochemical screening strategy for 3,4-methylenedioxymethamphetamine (MDMA), the regular psychoactive compound in ecstasy (XTC) pills. We have investigated the specific electrochemical profile of MDMA and its electro-oxidation mechanisms at disposable graphite screen-printed electrodes. We have proved that the formation of a radical cation and subsequent reactions are indeed responsible for the electrode surface passivation, as evidenced by using electron paramagnetic resonance spectroscopy and electrochemistry. Thereafter, pure cutting agents and MDMA as well as simulated binary mixtures of compounds with MDMA were subjected to square wave voltammetry at pH 7 to understand the characteristic electrochemical profile. An additional measurement at pH 12 was able to resolve false positives and negatives occurring at pH 7. Finally, validation of the screening strategy was done by measuring a set of ecstasy street samples. Overall, our proposed electrochemical screening strategy has been demonstrated for the rapid, sensitive, and selective detection of MDMA, resolving most of the false positives and negatives given by the traditional Marquis color tests, thus exhibiting remarkable promises for the on-site screening of MDMA. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000735883700020 |
Publication Date |
2021-12-22 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2196-0216 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.136 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 4.136 |
| |
Call Number |
UA @ admin @ c:irua:184371 |
Serial |
8680 |
| Permanent link to this record |
| |
|
| |
|
Author |
Trashin, S.; De Jong, M.; Luyckx, E.; Dewilde, S.; De Wael, K. |
| |
Title |
Electrochemical evidence for neuroglobin activity on NO at physiological concentrations |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of biological chemistry |
Abbreviated Journal |
J Biol Chem |
| |
Volume |
291 |
Issue |
36 |
Pages |
18959-18966 |
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
The true function of neuroglobin (Ngb) and, particularly, human Ngb (NGB) has been under debate since its discovery 15 years ago. It has been expected to play a role in oxygen binding/supply, but a variety of other functions have been put forward, including NO dioxygenase activity. However, in vitro studies that could unravel these potential roles have been hampered by the lack of an Ngb-specific reductase. In this work, we used electrochemical measurements to investigate the role of an intermittent internal disulfide bridge in determining NO oxidation kinetics at physiological NO concentrations. The use of a polarized electrode to efficiently interconvert the ferric (Fe3+) and ferrous (Fe2+) forms of an immobilized NGB showed that the disulfide bridge both defines the kinetics of NO dioxygenase activity and regulates appearance of the free ferrous deoxy-NGB, which is the redox active form of the protein in contrast to oxy-NGB. Our studies further identified a role for the distal histidine, interacting with the hexacoordinated iron atom of the heme, in oxidation kinetics. These findings may be relevant in vivo, for example in blocking apoptosis by reduction of ferric cytochrome c, and gentle tuning of NO concentration in the tissues. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000383242300031 |
Publication Date |
2016-07-12 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0021-9258; 1083-351x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.125 |
Times cited |
11 |
Open Access |
|
| |
Notes |
; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO) Grant G.0687.13 and Universiteit Antwerpen GOA BOF 28312. The authors declare that they have no conflicts of interest with the contents of this article. ; |
Approved |
Most recent IF: 4.125 |
| |
Call Number |
UA @ admin @ c:irua:134340 |
Serial |
5590 |
| Permanent link to this record |
| |
|
| |
|
Author |
Çakir, D.; Kecik, D.; Sahin, H.; Durgun, E.; Peeters, F.M. |
| |
Title |
Realization of a p-n junction in a single layer boron-phosphide |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
17 |
Issue |
17 |
Pages |
13013-13020 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| |
Language |
|
Wos |
000354195300065 |
Publication Date |
2015-04-16 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
104 |
Open Access |
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK (under the Project No. 113T050) between Flanders and Turkey. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. E.D. acknowledges support from Bilim Akademisi – The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
| |
Call Number |
c:irua:126394 |
Serial |
2835 |
| Permanent link to this record |
| |
|
| |
|
Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
| |
Title |
The role of the VZn-NO-H complex in the p-type conductivity in ZnO |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| |
Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| |
Language |
|
Wos |
000349616400080 |
Publication Date |
2015-01-20 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
|
| |
Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
| |
Call Number |
c:irua:123218 |
Serial |
3592 |
| Permanent link to this record |
| |
|
| |
|
Author |
Çakir, D.; Peeters, F.M. |
| |
Title |
Fluorographane : a promising material for bipolar doping of MoS2 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
17 |
Issue |
17 |
Pages |
27636-27641 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| |
Language |
|
Wos |
000363193800043 |
Publication Date |
2015-09-25 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
| |
Call Number |
UA @ lucian @ c:irua:129477 |
Serial |
4182 |
| Permanent link to this record |
| |
|
| |
|
Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
| |
Title |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
17 |
Issue |
17 |
Pages |
27742-27749 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| |
Language |
|
Wos |
000363193800055 |
Publication Date |
2015-09-25 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
83 |
Open Access |
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
| |
Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
| Permanent link to this record |
| |
|
| |
|
Author |
Çakir, D.; Sahin, H.; Peeters, F.M. |
| |
Title |
Doping of rhenium disulfide monolayers : a systematic first principles study |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
16 |
Issue |
31 |
Pages |
16771-16779 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| |
Language |
|
Wos |
000340075700048 |
Publication Date |
2014-07-02 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
58 |
Open Access |
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| |
Call Number |
UA @ lucian @ c:irua:118742 |
Serial |
752 |
| Permanent link to this record |
| |
|
| |
|
Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
| |
Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| |
Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
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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 |
Cambridge |
Editor |
|
| |
Language |
|
Wos |
000341064800041 |
Publication Date |
2014-07-07 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
23 |
Open Access |
|
| |
Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| |
Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
| Permanent link to this record |
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| |
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Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
| |
Title |
Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
16 |
Issue |
40 |
Pages |
22299-22308 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| |
Abstract |
We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. |
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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 |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000343072800042 |
Publication Date |
2014-09-05 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
43 |
Open Access |
|
| |
Notes |
; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| |
Call Number |
UA @ lucian @ c:irua:120465 |
Serial |
2284 |
| Permanent link to this record |
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|
| |
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Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
| |
Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| |
Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
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Address |
|
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Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| |
Language |
|
Wos |
000329926700040 |
Publication Date |
2013-12-03 |
| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
47 |
Open Access |
|
| |
Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| |
Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
| Permanent link to this record |
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| |
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Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
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Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
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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 |
Cambridge |
Editor |
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Language |
|
Wos |
000334602900052 |
Publication Date |
2014-03-21 |
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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 |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
| |
Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| |
Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
| Permanent link to this record |
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| |
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Author |
Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. |
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Title |
First-principles material modeling of solid-state electrolytes with the spinel structure |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
|
Issue |
|
Pages |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected. |
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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 |
Cambridge |
Editor |
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Language |
|
Wos |
000332395700048 |
Publication Date |
2014-02-07 |
| |
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 |
|
| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| |
Call Number |
UA @ lucian @ c:irua:128893 |
Serial |
4520 |
| Permanent link to this record |
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| |
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Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
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Title |
An electric field tunable energy band gap at silicene/(0001) ZnS interfaces |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
15 |
Issue |
11 |
Pages |
3702-3705 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices. |
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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 |
Cambridge |
Editor |
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| |
Language |
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Wos |
000315165100002 |
Publication Date |
2013-01-29 |
| |
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 |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
74 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
| |
Call Number |
UA @ lucian @ c:irua:107702 |
Serial |
94 |
| Permanent link to this record |
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Author |
Verberck, B.; Okazaki, T.; Tarakina, N.V. |
| |
Title |
Ordered and disordered packing of coronene molecules in carbon nanotubes |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
15 |
Issue |
41 |
Pages |
18108-18114 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors. |
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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 |
Cambridge |
Editor |
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| |
Language |
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Wos |
000325400600045 |
Publication Date |
2013-09-05 |
| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
9 |
Open Access |
|
| |
Notes |
; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
| |
Call Number |
UA @ lucian @ c:irua:112212 |
Serial |
2502 |
| Permanent link to this record |
