相关论文: The oxygen partial pressure in solid oxide electro…
Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on electro-, photo-, or plasma-catalytic approaches has been…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
One dimensional fluid/electron Monte Carlo simulations of capacitively coupled Ar/O2 discharges driven by sawtooth up voltage waveforms are performed as a function of the number of consecutive harmonics driving frequencies of 13.56 MHz, N…
Passivating solid-electrolyte interphase (SEI) films arising from electrolyte decomposition on low-voltage lithium ion battery anode surfaces are critical for battery operations. We review the recent theoretical literature on electrolyte…
Si-anodes have long been candidates thanks to an expected ten-fold increase in capacity compared to graphite. However, details of the mechanisms governing their degradation remain elusive, hindering science-guided development of long-lived…
General properties of the transport of charge carriers (electrons and holes) in disordered organic materials are discussed. It was demonstrated that the dominant part of the total energetic disorder in organic material is usually provided…
A novel approach is presented to efficiently include transport effects in thin active material coating layers of all-solid-state batteries using a dimensionally reduced formulation embedded into a three-dimensionally resolved coupled…
Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…
Electric double-layer capacitors (EDLCs), consisting of an ionic fluid between two metallic electrodes, are electrochemical energy storage devices complementary to batteries, allowing for a faster charge/discharge. The charging dynamics in…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
The transport phenomena of a nonequilibrium lattice gas system are investigated. We consider a simple system that consists of two particles interacting repulsively and the potential forces acting on these particles. Under an external…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO$_2$ activation. However, its effect on the molecular charging process, the key to forming the CO$_2^{\delta-}$ intermediate, remains poorly understood. We…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
The distribution of electric current on an electrode surface in electrolyte varies with time due to charge accumulation at a capacitive interface, as well as due to electrode kinetics and concentration polarization in the medium. Initially,…
The charge transport mechanism of electron via traps in amorphous SiO$_2$ has been studied. Electron transport is limited by phonon-assisted tunneling between traps. Thermal and optical trap energies $W_\mathrm{t}=1.6$ eV,…
Systems under external confinement and constraints often show interesting properties. In this thesis, we study some systems under external confinement. We begin by finding out the probability distribution of end-to-end separation of a Worm…
The quasi two-dimensional electron gas (q-2DEG) at oxide interfaces provides a platform for investigating quantum phenomena in strongly correlated electronic systems. Here, we study the transport properties at the high-mobility…