A5088968944- Spectroscopy and Quantum Chemical Studies
- Gear and Bearing Dynamics Analysis
- 2D Materials and Applications
- Electronic and Structural Properties of Oxides
- Molecular Junctions and Nanostructures
- Copper-based nanomaterials and applications
- Engineering Applied Research
- Mechanical Engineering and Vibrations Research
- Iron oxide chemistry and applications
- Tribology and Lubrication Engineering
- Advanced Chemical Physics Studies
- Metallurgy and Material Forming
- Advanced Photocatalysis Techniques
- Catalysis and Hydrodesulfurization Studies
- Nuclear Physics and Applications
- nanoparticles nucleation surface interactions
- Vibration and Dynamic Analysis
- Robotic Mechanisms and Dynamics
- Engineering Technology and Methodologies
- Perovskite Materials and Applications
- Metal Forming Simulation Techniques
- Energetic Materials and Combustion
- Quantum, superfluid, helium dynamics
- Spectroscopy and Laser Applications
- Luminescence Properties of Advanced Materials
University of Chicago
2022-2024
Istituto di Scienza e Tecnologie dell'Informazione "Alessandro Faedo"
2024
Institute for the Chemistry of OrganoMetallic Compounds
2024
University of Zurich
2020-2022
University of Potsdam
2017-2022
University of Pisa
2012-2017
Photoanodes used in a water-splitting photoelectrochemical cell are almost always paired with an oxygen evolution catalyst (OEC) to efficiently utilize photon-generated holes for water oxidation because the surfaces of photoanodes typically not catalytic reaction. Suppressing electron-hole recombination at photoanode/OEC interface is critical OEC maximally reaching oxidation. In order explicitly demonstrate and investigate how detailed features affect interfacial charge transfer photocurrent...
Computational modeling of catalytic processes at gas/solid interfaces plays an increasingly important role in chemistry, enabling accelerated materials and process optimization rational design. However, efficiency, accuracy, thoroughness, throughput must be enhanced to maximize its practical impact. By combining interpolation DFT energetics via highly accurate Machine-Learning Potentials with conformal techniques for building the training database, we present here original approach (that...
Using gradient- and dispersion-corrected density functional theory in connection with ab initio molecular dynamics efficient, parametrized Velocity-Velocity Autocorrelation Function (VVAF) methodology, we study the vibrational spectra (Vibrational Sum Frequency, VSF, infrared, IR) of hydroxylated α-Al2O3(0001) surfaces without additional water. Specifically, by considering a naked surface same particularly stable, “ice-like” hexagonal water later allows us to identify disentangle main...
The α-Al2O3(0001) surface has been extensively studied because of its significance in both fundamental research and application. Prior work suggests that ultra-high-vacuum (UHV), the absence water, so-called Al–I termination is thermodynamically favored, while ambient, contact with liquid a Gibbsite-like layer created. While view α-Al2O3(0001)/H2O(l) interface appears relatively clear theory, experimental characterization this system resulted estimates acidity, i.e., isoelectric points,...
The design of low-dimensional organic-inorganic interfaces for the next generation opto-electronic applications requires in-depth understanding microscopic mechanisms ruling electronic interactions in these systems. In this work, we present a first-principles study based on density-functional theory inspecting structural, energetic, and properties five molecular donors acceptors adsorbed freestanding hexagonal boron nitride (hBN) molybdenum disulfide (MoS2) monolayers. All considered are...
Water can adsorb molecularly or dissociatively onto different sites of metal oxide surfaces. These adsorption be disentangled using surface-sensitive vibrational spectroscopy. Here, we model Vibrational Sum Frequency (VSF) spectra for various forms dissociated, deuterated water on a reconstructed, Al-terminated α-Al2O3(0001) surface at submonolayer coverages (the so-called 1-2, 1-4, and 1-4′ modes). Using an efficient scheme based velocity-velocity autocorrelation functions, go beyond...
Photoelectrodes used in solar water splitting must operate aqueous media. However, many computational studies on oxide photoelectrodes assume vacuum conditions and investigate dry surfaces. To date, that explicitly compare the solvated photoelectrode energetics at finite temperature impact of surface composition, including presence defects, are lacking. In this study, we first-principles molecular dynamics simulations to solvation thermal effects BiVO4 (010) with different compositions...
Vibrational dynamics and relaxation of excited non-hydrogen bonded OH-aluminols from non-equilibrium AIMD, towards <italic>in silico</italic> time-resolved VSF experiments.
In a recent paper [U. Lorenz and P. Saalfrank, Chem. Phys. 482, 69 (2017)], we proposed robust scheme to set up system-bath model Hamiltonian, describing the coupling of adsorbate vibrations (system) surface phonons (bath), from first principles. The method is based on an embedded cluster approach, using orthogonal coordinates for system bath modes, anharmonic phononic expansion interaction second order. this contribution, use Hamiltonian calculate vibrational relaxation rates H-Si D-Si...
In this work we investigate whether and how a molecule undergoing nonadiabatic transition can show different energy mean values distributions in the two electronic states that are populated. We analyze three models, of which models I II mimick limiting cases almost adiabatic diabatic regimes, respectively, solvable by first-order perturbation theory. Model III represents realistically photodissociation diatomic is treated numerically. The provide consistent picture selection effect. For...
SUMMARY In this work a novel approach for the determination of dynamic behaviour rotating device subject to forces fixed with respect stationary reference system is developed. The procedure can be applied any axisymmetric structure and it particularly convenient components complex geometry which an accurate characterization fundamental. It based on application Duhamel's integral. time evolution obtained impulse response body using one single finite element transient analysis. By combining...
Aluminum oxide is an Earth-abundant geological material, and its interaction with water of crucial importance for geochemical environmental processes. Some aluminum surfaces are also known to be useful in heterogeneous catalysis, while the surface chemistry aqueous interfaces determines corrosion, growth dissolution such materials. In this doctoral work, we looked mainly at (0001) α-Al 2 O 3 reactivity towards water. particular, a great focus work dedicated simulate address vibrational...