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Density functional theory calculation of the properties of carbon vacancy defects in silicon carbide

Nanotechnology and Precision Engineering 2020年第4期3卷 211-217页

作者： XiuhongWang junlei Zhao Zongwei Xu Flyura Djurabekova mathias Rommel Ying Song Fengzhou Fanga State Key Laboratory of Precision Measuring Technology&Instruments Centre of MicroNano Manufacturing TechnologyTianjin UniversityTianjin 300072China Department of Physics and Helsinki Institute of Physics University of HelsinkiP.O.Box 43FI-00014 HelsinkiFinland Department of Electrical and Electronic Engineering Southern University of Science and TechnologyShenzhen 518055China Fraunhofer Institute for Integrated Systems and Device Technology IISB Schottkystrasse 1091058 ErlangenGermany

As a promisingmaterial for quantumtechnology,silicon carbide(SiC)has attracted great interest inmaterials *** vacancy is a dominant defect in ***,understanding the properties of this defect is critical to its application,and the atomic and electronic structures of the defects needs to be *** this study,density functional theorywas used to characterize the carbon vacancy defects in hexagonal(h)and cubic(k)lattice *** zero-phonon line energies,hyperfine tensors,and formation energies of carbon vacancies with different charge states(2−,−,0,+and 2+)in different supercells(72,128,400 and 576 atoms)were calculated using standard Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhof *** show that the zero-phonon line energies of carbon vacancy defects are much lower than those of divacancy defects,indicating that the former is more likely to reach the excited state than the *** hyperfine tensors of VC+(h)and VC+(k)were *** of the calculated hyperfine tensor with the experimental results indicates the existence of carbon vacancies in SiC *** calculation of formation energy shows that the most stable carbon vacancy defects in the material are VC 2+(k),VC+(k),VC(k),VC−(k)and VC 2−(k)as the electronic chemical potential increases.

关键词： Density functional theory Silicon carbide Carbon vacancy

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Surface oxidation of Ni-cermet electrodes by CO_(2) and H_(2)O and how to moderate it

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journal of Energy Chemistry 2022年第4期31卷 300-308页

作者： Dingkai Chen mathias Barreau Thierry Dintzer Sylwia Turczyniak-Surdacka Fabrice Bournel jean-jacques Gallet Spyridon Zafeiratos Institut de Chimie et Procédés pour l’Energie l’Environnement et la SantéUMR 7515 CNRS-UdS25 Rue Becquerel67087 StrasbourgFrance Faculty of Chemistry Biological and Chemical Research CentreUniversity of WarsawŻwirki i Wigury 10102-089 WarsawPoland Faculty of Chemistry University of WarsawPasteura 102-093Poland Laboratoire de Chimie Physique-Matière et Rayonnement Sorbonne UniversitéCampus CurieCNRS UMR 76144 place Jussieu75005 ParisFrance Synchrotron SOLEIL L’orme des MerisiersB.P.48Saint AubinGif-sur-Yvette Cedex 91192France

The oxidation of porous Ni-yttria-stabilized zirconia(YSZ)and Ni-gadolinia-doped ceria(GDC)ceramicmetal(cermet)electrodes in H_(2)O and CO_(2)atmospheres was studied by near-ambient pressure X-ray photoelectron spectroscopy(NAP-XPS).We show that the oxidation of nickel by the two gases is not similar,as is commonly believed,but it depends on the ceramic *** is vulnerable to oxidation in H_(2)O but it resists to CO_(2)in Ni-GDC,as compared to the Ni-YSZ *** by this observation we conceptualize and fabricate Ni-YSZ electrodes modified by ceria nanoparticles,which show significantly higher resistance to CO_(2)oxidation as compared with conventional Ni-YSZ *** preparation of tailormade cermet electrodes with identical bulk/mechanical characteristics but very different surface properties offers a promising fabrication strategy for high-performance and durability solid oxide electrolysis cells for CO_(2)conversion.

关键词： NAP-XPS CO_(2)electrolysis Nickel oxidation Solid oxide cells Ceria nanoparticles

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Surface-enhanced Raman scattering on nanodiamond-derived carbon onions

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Nanotechnology and Precision Engineering 2019年第1期2卷 35-39页

作者： Ying Song Zongwei Xu Andreas Rosenkranz mathias Rommel Changkun Shi Fengzhou Fang State Key Laboratory of Precision Measuring Technology & Instruments Centre of MicroNano Manufacturing Technology Tianjin University Department of Chemical Engineering Biotechnology and Materials Universidad de Chile Fraunhofer Institute for Integrated Systems and Device Technology (IISB)

Annealing nanodiamonds(ND) at high temperatures up to 1700 ℃ is a common method to synthesize carbon onions. The transformation from NDs to carbon onions is particularly interesting because of carbon onions' potential in the field of tribology and their application in ultra-charge/discharge devices. In this paper, a novel surface-enhanced Raman scattering technique that involves coating the sample with nanoscopic gold particles is proposed to characterize the NDs after different annealing treatments. Conventional Raman and surfaceenhanced Raman spectra were obtained, and the changes of peak parameters as the function of annealing temperature were evaluated. It was found that the widths of the D and the G peaks decreased with increasing annealing temperature, reflecting an improved order in the sp^2-hybridized carbon during the transformation from NDs to carbon onions. After annealing at 1700 ℃, the sp^2?carbon was highly ordered, indicating desirable electrical conductivity and lubricity. With increasing annealing temperature, the D peak showed a blue shift of almost30 cm^(-1), while the G peak merely shifted by 5 cm^(-1). For annealing temperatures above 1100 ℃, an increase of intensity ratio ID/IGwas observed. Compared to the uncoated area, red shifts of 0.5-2 cm^(-1) and of 5-9 cm^(-1) for the G and D peaks, respectively, were detected for the gold-coated area, which was due to the coupling of the plasmons and the phonons of the samples.

关键词： Nanodiamonds Carbon onions Surface-enhanced Raman scattering LOPC mode

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A highly efficient photocatalytic system for environmental applications based on TiO_(2) nanomaterials

Industrial Chemistry & Materials

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Industrial Chemistry & Materials 2023年第3期1卷 431-442页

作者： Sapanbir S.Thind mathias Paul john B.Hayden Anuj joshi David Goodlett j.Scott McIndoe Department of Chemistry University of Victoria3800 Finnerty RoadVictoriaBCV8P 5C2 Canada Waterdrape LLC Paradise ValleyArizonaUSA Genome BC Proteomics Centre University of VictoriaVictoriaBritish ColumbiaCanada

Sustainable and efficient water treatment techniques to improve the quality of water for various applications include advanced oxidation processes(AOP),mainly focusing on heterogeneous *** science and nanotechnology have contributed to tailoring the properties of photocatalytic materials to significantly enhance their photoactivity and *** we report the development of a well-organized nanoporous TiO_(2)-based photocatalytic reactor for water *** TiO_(2) materials were directly grown using a two-step electrochemical anodization process in ethylene glycol+0.3 wt%NH_(4)F+2 wt%H_(2)*** prepared nanomaterials were characterized by X-ray diffraction(XRD),scanning electron microscope(SEM),and energy-dispersive X-ray spectroscopy(EDX).To enhance the photocatalytic activity of the system,water scrubbing was incorporated to boost the presence of oxygen in the water,enhancing the electron uptake at the conduction band thus significantly reducing the electron–hole recombination and increasing the photocatalytic *** further enhance the efficiency and reduce the negative environmental impact of the technology,a UVA-LED assembly was used instead of the typical mercury-based UV lamps for *** nanoporous TiO_(2) was tested as a catalyst for the photochemical oxidation of various categories of pollutants;dye(methylene blue),and the removal of microbes such as *** photoreactor developed in this research work was also successfully applied and tested in real-world applications such as keeping heavily used hot-tub water clean without using harmful chemicals(chlorine,bromine,ozone,etc.)or expensive *** simplicity and efficacy of the new approach described in this study make possible the integration of nanoporous TiO_(2) in the design of high-performance air and water purification technologies.

关键词： TiO_(2)photocatalyst UVA-LEDs Nanostructured materials Photochemical oxidation Wastewater treatment Water scrubbing

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Optical imaging of post-embryonic zebrafish using multi orientation raster scan optoacoustic mesoscopy

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Light(Science & Applications) 2016年第1期5卷 336-341页

作者： Murad Omar johannes Rebling Kai Wicker Tobias Schmitt-Manderbach mathias Schwarz jérôme Gateau Hérnan López-Schier Timo Mappes Vasilis Ntziachristos Chair for Biological Imaging Technische Universität MünchenMünchen D-81675Germany Institute for Biological and Medical Imaging Helmholtz Zentrum MünchenNeuherberg D-85764Germany Carl Zeiss AG Corporate Research and TechnologyJena D-07745Germany ESPCI Paris PSL Research UniversityCNRSINSERMInstitut LangevinParis F-75005France Research Unit Sensory Biology and Organogenesis Helmholtz Zentrum MünchenNeuherberg D-85764Germany Carl Zeiss Vision International GmbH Technology&InnovationAalen D-73430Germany

Whole-body optical imaging of post-embryonic stage model organisms is a challenging and long sought-after *** requires a combination of high-resolution performance and high-penetration ***(photoacoustic)mesoscopy holds great promise,as it penetrates deeper than optical and optoacoustic microscopy while providing high-spatial ***,optoacoustic mesoscopic techniques only offer partial visibility of oriented structures,such as blood vessels,due to a limited angular detection aperture or the use of ultrasound frequencies that yield insufficient *** introduce 3601 multi orientation(multi-projection)raster scan optoacoustic mesoscopy(MORSOM)based on detecting an ultra-wide frequency bandwidth(up to 160 MHz)and weighted deconvolution to synthetically enlarge the angular *** report unprecedented isotropic inplane resolution at the 9–17μm range and improved signal to noise ratio in phantoms and opaque 21-day-old *** find that MORSOM performance defines a new operational specification for optoacoustic mesoscopy of adult organisms,with possible applications in the developmental biology of adulthood and aging.

关键词： deconvolution development mesoscopy multiview optoacoustics photoacoustics

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The dynamic Archean to Paleoproterozoic crustal evolution of Brazil:Preface

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Geoscience Frontiers 2022年第5期13卷 106-109页

作者： Hugo Moreira mathias Schannor Kathryn Cutts Nick M.W.Roberts CNRS-UMR5243 Géosciences MontpellierUniversitéde MontpellierFrance Department of Earth Sciences University of CambridgeUK Department of Earth Sciences Freie Universität BerlinBerlinGermany Faculdade de Geologia Universidade do Estado do Rio de JaneiroBrazil Geological Survey of Finland P.O.Box 96FI-02151 EspooFinland Geochronology and Tracers Facility British Geological SurveyNottinghamUK

Brazil is the largest country in South America and contains the majority of the exposed Archean and Paleoproterozoic crust on the continent. As such, Brazil provides a natural laboratory for studies of the ancient Earth. In this Special Issue, contributions reflect the dynamic and protracted growth and reworking of former continents during a time frame of over a billion years, and depict how changes across the evolution of plate tectonics may have influenced the evolution of the interlinked crust-ocean-atmospheric Earth cycles over this period.

关键词： evolution Paleo Earth

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聚丙烯微孔膜表面修饰的葡聚糖固定化研究

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高等学校化学学报 2005年第1期26卷 189-191页

作者：杨谦徐志康 mathias Ulbricht 浙江大学材料化工学院高分子科学研究所杭州310027 埃森大学化工研究所德国埃森45117

Aminoethyl methacrylate(AEMA) was grafted onto the polypropylene microporous membrane by photo-induced polymerization to immobilize dextran. XPS spectra confirmed the chemical change of the membrane surface after the graft polymerization of AEMA and the immobilization of dextran. The water contact angle measurement indicated that the hydrophilicity of the membrane surface can be increased reparably by the dextran immobilization.

关键词：聚丙烯微孔膜葡聚糖表面修饰

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Extending jASAG with data processing techniques for speeding up agricultural simulation applications:A case study with Simugan

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Information Processing in Agriculture 2016年第4期3卷 235-243页

作者： mathias Longo Mauricio Arroqui juan Rodriguez Claudio Machado Cristian Mateos Alejandro Zunino ISISTAN–CONICET.Tandil(B7001BBO) Buenos AiresArgentina Consejo Nacional de Investigaciones Cientı´ficas y Te´cnicas(CONICET) Argentina Facultad de Ciencias Veterinarias–UNICEN.Tandil(B7001BBO) Buenos AiresArgentina Agencia Nacional de Promocio´n Cientı´fica y Tecnolo´gica(ANPCyT) Argentina

Resource-intensive agricultural simulation applications have increased the need for gridification tools–i.e.,software to transform and scale up the applications using Grid infrastructures–.Previous research has proposed jASAG,a generic gridification tool for agricultural applications,through which the performance of a whole-farm simulation application called Simugan improved ***,jASAG still lacks proper support for efficiently exploiting Grid storage resources,causing significant delays for assembling and summarizing the generated *** this application note,two different data processing techniques in the context of jASAG are presented to tackle this *** was again employed to validate the benefits of these *** using data processing techniques show that the execution time of Simugan was accelerated by a factor of up to 34.34.

关键词： Agricultural simulation applications Grid Computing Gridification jASAG Data processing Simugan

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3D printing interface-modified PDMS/MXene nanocomposites for stretchable conductors

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journal of Materials Science & Technology 2022年第22期117卷 174-182页

作者： mathias Aakyiir Brayden Tanner Pei Lay Yap Hadi Rastin Tran Thanh Tung Dusan Losic Qingshi Meng jun Ma UniSA STEM and Future Industries Institute University of South AustraliaSouth Australia 5095Australia ARC Hub for Graphene Enabled Industry Transformation School of Chemical Engineering and Advanced MaterialsThe University of AdelaideAdelaideSouth Australia 5005Australia Commonwealth Scientific and Industrial Research Organisation(CSIRO)Manufacturing ClaytonVictoria 3168Australia College of Aerospace Engineering Shenyang Aerospace UniversityShenyangLiaoning 110136China

Additive manufacturing has rapidly evolved over recent years with the advent of polymer inks and those inks containing novel *** compatibility of polymer inks with nanomaterial inks remains a great *** yet effective methods for interface improvement are highly sought-after to significantly enhance the functional and mechanical properties of printed polymer *** this study,we developed and modified a Ti_(3)C_(2) MXene ink with a siloxane surfactant to provide compatibility with a polydimethylsiloxane(PDMS)*** rheology of all the inks was investigated with parameters such as complex modulus and viscosity,confirming a self-supporting ink behaviour,whilst Fourier transform infrared spectroscopy exposed the inks’reaction *** modified MXene nanosheets have displayed strong interactions with PDMS over a wide strain *** electrical conductivity of 6.14×10^(−2) S cm^(−1) was recorded for a stretchable nanocomposite conductor containing the modified MXene *** nanocomposite revealed a nearly linear stress-strain relationship and a maximum stress of 0.25 *** 5%strain,the relative resistance change remained below 35%for up to 100 cycles,suggesting high flexibility,conductivity and mechanical *** study creates a pathway for 3D printing conductive polymer/nanomaterial inks for multifunctional applications such as stretchable electronics and sensors.

关键词： 3D printing MXene Nanocomposites Stretchable conductors

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Sanitary Hazards and Microbial Quality of Open Dug Wells in the Maldives Islands

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journal of Water Resource and Protection 2012年第7期4卷 474-486页

作者： Shivasorupy Barthiban Barry j. Lloyd mathias Maier Centre for Environmental Health Engineering University of Surrey Guildford UK Stadwerke Karlshruhe Karlsruhe Germany

Concern for saline and microbial quality post-December 2004 tsunami, led to a field based surveillance study to systematically investigate the sanitary hazards which cause faecal contamination of groundwater. In seven islands, two duplicate sample sets, in two surveys, revealed that only 6.4% of the 173 well water samples (combining both surveys) satisfied the WHO Drinking Water Quality Guideline for 44°C thermo-tolerant (Faecal) Coliform (FC) indicator value (zero cfu/100 ml sample). Based on a combined risk analysis of Sanitary Hazard Score (SHS) and FC counts, more than 57.7% of the study wells were classified as at very high (FC: 100 to >1,000 cfu/100ml;and SHS: ≥ 9) microbial health risk. During this study, fundamental changes were made to the published generic sanitary inspection method (WHO, 1997) for identifying sanitary hazards, for its application in the extremely vulnerable hydro-geological setting of the Maldives. However, the most important hazard controlling the intensity of faecal contamination in the Maldives is the safe separation distance between a latrine seepage point and the well. It was demonstrated that, due to the prevailing hydro-geological conditions and the well and sanitation system densities, safe separation distance cannot be achieved. Consequently, septic tank effluent quality must be greatly improved.

关键词： Surveillance of Wells Faecal Coliform Counts Sanitary Survey Sanitary Hazard Score

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