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Fakultät für Chemie
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S05 V06 E86
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Wissenschaftliche/r Mitarbeiter/in, Prof. Spohr
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SoSe 2025
Die folgenden Publikationen sind in der Online-Universitätsbibliographie der Universität Duisburg-Essen verzeichnet. Weitere Informationen finden Sie gegebenenfalls auch auf den persönlichen Webseiten der Person.
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Electronic and Magnetic Properties of Co₃O₄ and Co₃₋ₓNiₓO₄ from DFT-Based Simulations of XANES Spectra at the Co K-EdgeIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 129, 2025, Nr. 1, S. 699 – 704
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Ethylene Glycol Partial Aqueous Oxidation on Co₃O₄ (001) Surfaces : Pathways to Two- and Four-Electron Products in Neutral and Oxidative ConditionsIn: ChemCatChem, Jg. 17, 2025, Nr. 7, e202401885DOI (Open Access)
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Ethylene glycol partial oxidation on Co₃O₄ (001) surface : Interplay between solute's surface coverage and aqueous solvationIn: Molecular Catalysis, Jg. 578, 2025, 114980DOI (Open Access)
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From Heat to Electrons : Bridging Heterogeneous Liquid-Phase Thermal and Electrocatalytic Oxidation of Ethylene Glycol over Co₃O₄In: Angewandte Chemie International Edition, 2025, in pressDOI (Open Access)
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Investigation of Mn-doping effects on the structural, morphological, thermal, and catalytic properties of Co₃O₄ spinel nanoparticle catalysts for CO oxidationIn: ChemPhysMater, Jg. 4, 2025, Nr. 4, S. 425 – 437DOI (Open Access)
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MXenes Spontaneously Form Active and Selective Single-Atom Centers under Anodic Polarization ConditionsIn: Journal of the American Chemical Society: JACS, Jg. 147, 2025, Nr. 1, S. 161 – 168DOI (Open Access)
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Mechanistic Understanding of Laser-Induced Defect Engineering of Anisotropic Cobalt Oxide Spinel Platelets in WaterIn: ChemCatChem, 2025, e01054 , in pressDOI (Open Access)
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Probing Facet Specific Interaction of 2-Propanol and CoFe₂O₄ at Near-Ambient ConditionsIn: ChemPhysChem, Jg. 26, 2025, Nr. 17, e202500095
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Subnanometer Tracking of the Oxidation State on Co₃O₄ Nanoparticles by Identical Location Imaging and SpectroscopyIn: ACS Applied Materials & Interfaces, Jg. 17, 2025, Nr. 6, S. 9419 – 9430DOI (Open Access)
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Trends in Oxygen Evolution Reaction Activity and Limiting Steps for Different Active Sites on Co₃O₄(001)In: ChemCatChem, Jg. 17, 2025, Nr. 19, e00992DOI (Open Access)
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2-Propanol Activation on the Low Index Co₃O₄ Surfaces : A Comparative Study Using Molecular Dynamics SimulationsIn: Catalysts, Jg. 14, 2024, Nr. 1, 25DOI, Online Volltext (Open Access)
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Ab initio study of p- and n-type doping of two-dimensional MoO₂ : investigation of a pn-homojunctionIn: Journal of Physics Communications, Jg. 8, 2024, Nr. 2, 025009DOI (Open Access)
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Adsorption Behaviour of Pb and Cd on Graphene Oxide Nanoparticle from First-Principle InvestigationsIn: Materials, Jg. 17, 2024, Nr. 12, 2831DOI (Open Access)
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Co3O4 (111) surfaces in contact with water : Molecular dynamics study of the surface chemistry and structure at room temperatureIn: Dalton Transactions, Jg. 53, 2024, Nr. 31, S. 13184 – 13194DOI (Open Access)
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Comparative study of CO adsorption on Au, Cu, MoO₂ and MoS₂ 2D NanoparticlesIn: Computational and Theoretical Chemistry, Jg. 1241, 2024, 114877DOI (Open Access)
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Low-temperature catalytic methane deep oxidation over sol-gel derived mesoporous hausmannite (Mn₃O₄) spherical particlesIn: ChemPhysMater, Jg. 3, 2024, Nr. 3, S. 329 – 340DOI (Open Access)
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Unveiling the Doping- and Temperature-Dependent Properties of Organic Semiconductor Orthorhombic Rubrene from First PrinciplesIn: Solids, Jg. 5, 2024, Nr. 2, S. 278 – 291DOI, Online Volltext (Open Access)
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2-Propanol interacting with Co3O4(001) : A combined vSFS and AIMD studyIn: The Journal of Chemical Physics (JCP), Jg. 158, 2023, Nr. 16, 164703DOI (Open Access)
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Connecting physicists across Africa and the worldIn: Nature Reviews Physics, Jg. 5, 2023, Nr. 11, S. 632 – 633
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Electronic, Elastic and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles CalculationsIn: Crystals, Jg. 13, 2023, Nr. 1, 37DOI, Online Volltext (Open Access)
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First-principles investigation of the electronic, mechanical, and thermoelectric properties of TiIrPIn: Computational Condensed Matter, Jg. 36, 2023, e00818
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Investigation of the effect of thermal annealing of Ni-cobaltite nanoparticles on their structure, electronic properties and performance as catalysts for the total oxidation of dimethyl etherIn: Catalysis Science and Technology, Jg. 13, 2023, Nr. 20, S. 6041 – 6058
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Probing the Local Environment of Active Sites during 2-Propanol Oxidation to Acetone on the Co₃O₄ (001) Surface : Insights from First-Principles O K-Edge XANES SpectroscopyIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 127, 2023, Nr. 11, S. 5351 – 5357DOI (Open Access)
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Stabilizing tetramethylammonium lead iodide perovskite and exploring its electronic and optical absorption for solar cell absorber applicationIn: Physical Chemistry, Chemical Physics (PCCP), Jg. 25, 2023, Nr. 34, S. 23012 – 23023
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African fictions to boost the scientific culture in AfricaIn: Nature Reviews Materials, Jg. 7, 2022, Nr. 9, S. 675 – 676
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Electronic, Structural, Mechanical, and Thermodynamic Properties of CoYSb (Y = Cr, Mo, W) Half-Heusler Compounds as Potential Spintronic MaterialsIn: Solids, Jg. 3, 2022, Nr. 1, S. 22 – 33DOI (Open Access)
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Engineering of Cation Occupancy of CoFe₂O₄ Oxidation Catalysts by Nanosecond, Single-Pulse Laser Excitation in WaterIn: ChemCatChem, Jg. 14, 2022, Nr. 10, e202101785DOI (Open Access)
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First-Principles Calculations of the Phonon, Mechanical and Thermoelectric Properties of Half-Heusler Alloy VIrSi AlloysIn: Crystals, Jg. 12, 2022, Nr. 12, 1838DOI, Online Volltext (Open Access)
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Influence of temperature, surface composition and electrochemical environment on 2-propanol decomposition at the Co3O4 (001)/H2O interfaceIn: Applied Surface Science Advances, Jg. 12, 2022, 100319DOI (Open Access)
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Magnesium-Modified Co₃O₄ Catalyst with Remarkable Performance for Toluene Low Temperature Deep OxidationIn: Catalysts, Jg. 12, 2022, Nr. 4, 411DOI, Online Volltext (Open Access)
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Structure and Reactivity of CoFe₂O₄(001) Surfaces in Contact with a Thin Water FilmIn: Physchem, Jg. 2, 2022, Nr. 4, S. 321 – 333DOI (Open Access)
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Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edgeIn: Beilstein Journal of Nanotechnology, Jg. 13, 2022, S. 975 – 985DOI (Open Access)
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X-ray Absorption Near-Edge Structure (XANES) at the O K-Edge of Bulk Co₃ O₄ : Experimental and Theoretical StudiesIn: Nanomaterials, Jg. 12, 2022, Nr. 6, 921DOI, Online Volltext (Open Access)
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2d slab models of nanotubes based on tetragonal tio2 structures : Validation over a diameter rangeIn: Nanomaterials, Jg. 11, 2021, Nr. 8, 1925DOI (Open Access)
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Band structure and absorption spectra of NH₄XI₃ (X = Pb, Mg) based hybrid Perovskite for UV ray protector and electrochromic materials applicationsIn: Journal of Physics and Chemistry of Solids, Jg. 151, 2021, 109860
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Bandgap Correction and Spin-Orbit Coupling Induced Absorption Spectra of Dimethylammonium Lead Iodide for Solar Cell AbsorberIn: Frontiers in Energy Research, Jg. 9, 2021, 778865DOI, Online Volltext (Open Access)
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Impact of single-pulse, low-intensity laser post-processing on structure and activity of mesostructured cobalt oxide for the oxygen evolution reactionIn: ACS Applied Materials & Interfaces, Jg. 13, 2021, Nr. 44, S. 51962 – 51973DOI (Open Access)
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Theoretical insights into magnetization in graphene containing single and interacting nanoporous defectsIn: Physica E: Low-dimensional Systems and Nanostructures, Jg. 128, 2021, S. 114564
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Two good friends? : Interactions between experiments and molecular dynamics simulationsIn: Unikate: Berichte aus Forschung und Lehre, 2021, Nr. 57: Katalyse : Alles andere als oberflächlich, S. 123 – 132DOI, Online Volltext (Open Access)
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2D slab models of TiO₂ nanotubes for simulation of water adsorption : Validation over a diameter rangeIn: Results in Physics, Jg. 19, 2020, S. 103527DOI (Open Access)
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Computer modeling of semiconductor nanotubes for water splittingIn: Current Opinion in Electrochemistry, Jg. 19, 2020, S. 88 – 95
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Impact of Solvation on the Structure and Reactivity of the Co₃O₄ (001)/H₂O Interface : Insights From Molecular Dynamics SimulationsIn: Frontiers in Energy Research, Jg. 8, 2020, 604799DOI, Online Volltext (Open Access)
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Electronic and optical properties of pristine, N- and S-doped water-covered TiO₂ nanotube surfacesIn: The Journal of Chemical Physics (JCP), Jg. 150, 2019, Nr. 4, S. 041714
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First-Principles Evaluation of the Morphology of WS₂ Nanotubes for Application as Visible-Light-Driven Water-Splitting PhotocatalystsIn: ACS Omega, Jg. 4, 2019, Nr. 1, S. 1434 – 1442DOI (Open Access)
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Photooxidation of Water on Pristine, S- And N-Doped TiO₂(001) Nanotube Surfaces : A DFT + U StudyIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 123, 2019, Nr. 37, S. 22691 – 22698
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Validation of a constrained 2D slab model for water adsorption simulation on 1D periodic TiOIn: Computational Condensed Matter, Jg. 15, 2018, S. 69 – 78
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Water Adsorption on Clean and Defective Anatase TiO₂ (001) Nanotube Surfaces : A Surface Science ApproachIn: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry, Jg. 122, 2018, Nr. 21, S. 5432 – 5440
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Water adsorbate phases on ZnO and impact of vapor pressure on the equilibrium shape of nanoparticlesIn: The Journal of Chemical Physics (JCP), Jg. 148, 2018, Nr. 5
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Water aggregation and dissociation on the ZnO(1010) surfaceIn: Physical Chemistry, Chemical Physics (PCCP), Jg. 19, 2017, Nr. 2, S. 1466 – 1486DOI (Open Access)
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Science and society – a good team! : Let’s show the attraction of science all over the world! An interview Stéphane KenmoeIn: Unikate: Berichte aus Forschung und Lehre. Duisburg, Essen: Universität Duisburg-Essen, 2021, Nr. 56 : "Junge Wilde" - Die nächste Generation, S. 50 – 55DOI, Online Volltext (Open Access)