Johannes Frenzel

Atomic-Scale Explanation of O2Activation at the Au–TiO2Interface

Niklas Siemer, Alexander Lüken, Michal Zalibera, Johannes Frenzel et autres

By a combination of electron paramagnetic resonance spectroscopy, finite-temperature ab initio simulations, and electronic structure analyses, the activation of molecular dioxygen at the interface of gold nanoparticles and titania in Au/TiO 2 catalysts is explained at the atomic scale by tracing processes …

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Bicanonical ab Initio Molecular Dynamics for Open Systems

Johannes Frenzel, Bernd Meyer, Dominik Marx

Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen …

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Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Robert Rüger, Erik van Lenthe, You Lü, Johannes Frenzel et autres

ADVERTISEMENT RETURN TO ISSUEPREVErratumNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight BindingRobert Rüger*, Erik van Lenthe, You Lu, Johannes Frenzel, Thomas Heine, and Lucas Visscher*Cite this: J. Chem. Theory …

Heterogeneous Catalysis on Metal/Oxide Systems from Accelerated Ab Initio Simulations

Johannes Frenzel

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Reaction Network of Methanol Synthesis over Cu/ZnO Nanocatalysts

Luis Martínez-Suárez, Niklas Siemer, Johannes Frenzel, Dominik Marx

The efficiency of industrial methanol synthesis from syngas results from a complex scenario of surface chemical reactions in the presence of dynamical morphological changes of the catalyst material in response to the chemical and physical properties of the gas phase, which are …

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Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Robert Rüger, Erik van Lenthe, You Lü, Johannes Frenzel et autres

During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small- and medium-sized molecules. At the heart of these methods is the solution of an eigenvalue equation in …

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Methanol synthesis on ZnO($000\overline{1}$0001¯). IV. Reaction mechanisms and electronic structure

Johannes Frenzel, Dominik Marx

Methanol synthesis from CO and H2 over ZnO, which requires high temperatures and high pressures giving rise to a complex interplay of physical and chemical processes over this heterogeneous catalyst surface, is investigated using ab initio simulations. The redox properties of the …

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Cu/ZnO nanocatalysts in response to environmental conditions: surface morphology, electronic structure, redox state and CO 2 activation

Luis Martínez-Suárez, Johannes Frenzel, Dominik Marx

Methanol synthesis is one of the landmarks of heterogeneous catalysis due to the great industrial significance of methanol as a clean liquid fuel and as a raw material for industry. Understanding in atomistic detail the properties of the underlying metal/oxide catalyst materials …

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ChemInform Abstract: Methanol Synthesis on ZnO from Molecular Dynamics

Johannes Frenzel, János Kiss, Nisanth N. Nair, Bernd Meyer et autres

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Methanol synthesis on ZnO($\mathrm{\bm{{000\overline{1}}}}$0001). II. Structure, energetics, and vibrational signature of reaction intermediates

János Kiss, Johannes Frenzel, Bernd Meyer, Dominik Marx

A rigorous characterization of a wealth of molecular species adsorbed at oxygen defects on ZnO(0001) is given. These defects represent the putative active sites in methanol synthesis from CO and H2. The oxidation state of the ZnO catalyst and thus the preferred …

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Methanol synthesis on ZnO from molecular dynamics

Johannes Frenzel, János Kiss, Nisanth N. Nair, Bernd Meyer et autres

Abstract This paper reviews our efforts to simulate methanol synthesis from CO and H2 on defective ZnO surfaces using advanced molecular dynamics techniques. This apparently simple chemical reaction occurring on a seemingly well‐defined surface appears to be astonishingly complex. First of all, …

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Tuning the Reactivity of a Cu/ZnO Nanocatalyst via Gas Phase Pressure

Luis Martínez-Suárez, Johannes Frenzel, Dominik Marx, Bernd Meyer

By calculation of a thermodynamic phase diagram we provide an atomistic understanding of the morphological changes in ZnO-supported Cu nanocatalysts, which are subject to strong metal-support interactions, in response to the redox properties of the surrounding gas phase, i.e., depending on temperature …

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