Related papers: Understanding oxide surface stability: Theoretical…
The work of this thesis comprises extensive Noncontact Atomic Force Microscopy (NC-AFM) characterization of clean metal-oxide (YSZ(100)/(111) and MgO(100)) and graphitic (HOPG) supports as templates for the novel, photochemically induced…
We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide ZnFe2O4 (spinel structure). The calculations were performed using the DFT based ab initio…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
Quaternary CaO-MgO-Al2O3-SiO2 glasses are important constituents of the Earth's lower crust and mantle, and they also have important industrial applications such as in metallurgical processes, concrete production and emerging low-CO2 cement…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
The step-by-step hydrogen-terminated (SSHT) model is proposed as a model for the surfaces of metal oxides. Using this model, it is found that the vibronic coupling density (VCD) can be employed as a reactivity index for surface reactions.…
A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Since the initial reports of the ultraviolet (UV) activity of TiO2 and SrTiO3 in the 1970s, researchers…
A continuum dynamical model is developed to determine the morphological and compositional instabilities on the free surface of heteroepitaxial alloy films in the absence of growth. We use linear stability analysis to study the early…
The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density…
We present density functional theory (DFT) calculations for 6H-SiC$\{0001\}$ surfaces with different surface stackings and terminations. We compare the relative stability of different $(0001)$ and $(000\bar1)$ surfaces in terms of their…
The adsorption of Ag$_3$ and Ag$_4$ clusters on the $\alpha$-Al$_2$O$_3$(0001) surface is explored with density functional theory. Within each adsorbed cluster, two different cluster-surface interactions are present. We find that silver…
Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
We study the stability of closed, not necessarily smooth, equilibrium surfaces of an anisotropic surface energy for which the Wulff shape is not necessarily smooth. We show that if the Cahn Hoffman field can be extended continuously to the…
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…
Chromium depletion at grain boundaries (GBs) due to selective attack is a critical issue in the molten salt corrosion of NiCr alloys. Despite the importance of GBs in this process from numerous experimental studies, most theoretical work…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
Employing density functional theory calculations we explore initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. Particularly, we identify respective adsorption positions and activation…