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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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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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2-Propanol Activation on the Low Index Co₃O₄ Surfaces : A Comparative Study Using Molecular Dynamics SimulationsIn: Catalysts Jg. 14 (2024) Nr. 1, 25Online Volltext: dx.doi.org/ 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, 025009Online Volltext: dx.doi.org/ (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, 2831Online Volltext: dx.doi.org/ (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 - 13194Online Volltext: dx.doi.org/ (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) 114877Online Volltext: dx.doi.org/ (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 - 340Online Volltext: dx.doi.org/ (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 (2024) in pressOnline Volltext: dx.doi.org/ (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 - 291Online Volltext: dx.doi.org/ (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, 164703Online Volltext: dx.doi.org/ (Open Access)
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Connecting physicists across Africa and the worldIn: Nature Reviews Physics Jg. 5 (2023) Nr. 11, S. 632 - 633Online Volltext: dx.doi.org/
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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, 37Online Volltext: dx.doi.org/ 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) e00818Online Volltext: dx.doi.org/
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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 - 6058Online Volltext: dx.doi.org/
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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 - 5357Online Volltext: dx.doi.org/; Online Volltext: dx.doi.org/ (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 - 23023Online Volltext: dx.doi.org/
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African fictions to boost the scientific culture in AfricaIn: Nature Reviews Materials Jg. 7 (2022) Nr. 9, S. 675 - 676Online Volltext: dx.doi.org/ (Open Access)
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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 - 33Online Volltext: dx.doi.org/ (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, e202101785Online Volltext: dx.doi.org/ (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, 1838Online Volltext: dx.doi.org/ 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) 100319Online Volltext: dx.doi.org/ (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, 411Online Volltext: dx.doi.org/ 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 - 333Online Volltext: dx.doi.org/ (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 - 985Online Volltext: dx.doi.org/ (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, 921Online Volltext: dx.doi.org/ 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, 1925Online Volltext: dx.doi.org/ (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) 109860Online Volltext: dx.doi.org/
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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) 778865Online Volltext: dx.doi.org/ 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 - 51973Online Volltext: dx.doi.org/ (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. 114564Online Volltext: dx.doi.org/
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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 - 132Online Volltext: dx.doi.org/ 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. 103527Online Volltext: dx.doi.org/ (Open Access)
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Computer modeling of semiconductor nanotubes for water splittingIn: Current Opinion in Electrochemistry Jg. 19 (2020) S. 88 - 95Online Volltext: dx.doi.org/
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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) 604799Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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An army of science championsIn: Nature Jg. 572 (2019) Nr. 7767, S. 143 - 145Online Volltext: dx.doi.org/ (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. 041714Online Volltext: dx.doi.org/
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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 - 1442Online Volltext: dx.doi.org/ (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 - 22698Online Volltext: dx.doi.org/
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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 - 78Online Volltext: dx.doi.org/ (Open Access)
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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 - 5440Online Volltext: dx.doi.org/
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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,Online Volltext: dx.doi.org/
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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 - 1486Online Volltext: dx.doi.org/ (Open Access)