Mohsen Sotoudeh

Mohsen Sotoudeh
Ulm University | UULM · Institute of Theoretical Chemistry

Dr. rer. nat.

About

21
Publications
3,928
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108
Citations
Introduction
Understanding and designing new materials for advances in energy conversion, energy storage, and water oxidation

Publications

Publications (21)
Article
The Cover Feature illustrates properties of the potential energy surface for charge carriers in spinel solid electrolyte and electrode materials that yield a descriptor for the ion mobility. The descriptor is based on the energetic difference between the two symmetrically different intercalation sites in these materials. This allows to predict the...
Article
Full-text available
Enabling high Mg ion mobility, spinel‐type materials are promising candidates for cathode or solid electrolyte applications. To elu‐ cidate the factors governing the observed high mobility of multivalent ions, periodic DFT calculations of various charge carriers (A = Li, Na, K, Mg, Ca, Zn and Al) in the ASc2 S4 and ASc2 Se4 spinel compounds were pe...
Article
Full-text available
Ion mobility is a critical performance parameter not only in electrochemical energy storage and conversion but also in other electrochemical devices. On the basis of first-principles electronic structure calculations, we have derived a descriptor for the ion mobility in battery electrodes and solid electrolytes. This descriptor is entirely composed...
Preprint
Full-text available
A metal oxide support and a catalytically active metal are the two main ingredients for complex catalysts used in heterogeneous catalysis. The gas environment can change the catalyst during the reaction, modifying its structural and electronic properties. Here, we use monochromated electron energy loss spectroscopy (EELS) to reveal hydrogen-pressur...
Article
A metal oxide support and a catalytically active metal are the two main ingredients for complex catalysts used in heterogeneous catalysis. The gas environment can change the catalyst during the reaction, modifying its structural and electronic properties. Here, we use monochromated electron energy loss spectroscopy (EELS) to reveal hydrogen-pressur...
Article
Full-text available
Magnesium Batteries Ion mobility is a critical parameter contributing to the performance of batteries. In article number 2100113 by Axel Groß and co-workers, the site preference of ions in battery electrodes and solid electrolytes is determined as a function of volume by quantum chemical calculations. The results reveal that an analysis purely base...
Article
Full-text available
Batteries based on multivalent ions such as magnesium have been attracting considerable attention due to their potential for high energy densities, but their low ion mobility remains an obstacle. Herein, ionic conductivity in spinel host materials, which represent a promising class of cathode and solid‐electrolyte materials in batteries, is address...
Preprint
Full-text available
In the area of sustainable energy storage, batteries based on multivalent ions such as magnesium have been attracting considerable attention due to their potential for high energy densities. Furthermore, they are typically also more abundant than, e.g., lithium. However, as a challenge their low ion mobility in electrode materials remains. This stu...
Preprint
Full-text available
In the area of sustainable energy storage, batteries based on multivalent ions such as magnesium have been attracting considerable attention due to their potential for high energy densities. Furthermore, they are typically also more abundant than, e.g., lithium. However, as a challenge their low ion mobility in electrode materials remains. This stu...
Preprint
Full-text available
Based on first-principles electronic structure calculations, we have derived an efficient physical descriptor for the ion mobility in battery electrodes and solid electrolytes which is a critical performance parameter in electrochemical energy storage and conversion. This descriptor is entirely composed of observables that are easily accessible: io...
Preprint
Full-text available
Ion mobility is a critical performance parameter in electrochemical energy storage and conversion, but also in other electrochemical devices. Based on first-principles electronic structure calculations, we have derived a descriptor for the ion mobility in battery electrodes and solid electrolytes. This descriptor is entirely composed of observables...
Article
Full-text available
Periodic density functional theory calculations have been performed to study the migration of various charge carriers in spinel‐type MgSc2Se4. This compound exhibits low barriers for Mg ion diffusion, making it a potential candidate for solid electrolytes in Mg-ion batteries. In order to elucidate the decisive factors for the ion mobility in spinel...
Article
We investigate the evolution of a photoexcitation in correlated materials over a wide range of time scales. The system studied is a one-dimensional model of a manganite with correlated electron, spin, orbital, and lattice degrees of freedom, which we relate to the three-dimensional material Pr1−xCaxMnO3. The ground-state phases for the entire compo...
Article
Full-text available
Understanding and controlling the relaxation process of optically excited charge carriers in solids with strong correlations is of great interest in the quest for new strategies to exploit solar energy. Usually, optically excited electrons in a solid thermalize rapidly on a femtosecond to picosecond timescale due to interactions with other electron...
Article
The electronic structure of Pr$_{1-x}$Ca$_x$MnO$_3$ has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), electron-energy loss spectroscopy (EELS), and optical absorption. The full range of compositions and different magnetic orders have been covered....
Article
Full-text available
We investigate the behavior of 1D correlated systems following a photo-excitation by combining ab-initio methods, time-dependent matrix product state (MPS) approaches, analytical insights from quantum Boltzmann equations, and molecular dynamics (MD) simulations to describe the dynamics on different time scales ranging from femtoseconds up to nanose...
Article
Full-text available
Hydrogen doping in the bulk of anatase TiO2 was studied by density functional theory approach. Our results show that hydrogen atom prefers the interstitial sites which are closer to the oxygen atoms. Investigation of the electronic structures of different hydrogen doped systems indicates the increment of Fermi energy and bond length, affecting the...
Article
Density functional-pseudopotential calculations were performed to study the effects of hydrogen doping and oxygen vacancy, both individually and together, on the electronic structure and stability of (001) surface of TiO2 in the anatase phase. Based on our calculations, O/Ti termination is the most stable one, and it appears that p-states of deep a...

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