Related papers: CO oxidation at Pd(100): A first-principles constr…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate…
Glucose oxidation is a key reaction in biosensing and energy conversion, with anodized copper electrodes showing great potential as catalysts for its enhancement. This study explores the relationship between anodization parameters and…
The formation of chemisorbed O-phases on Ru(0001) by exposure to O_2 at low pressures is apparently limited to coverages Theta <= 0.5. Using low-energy electron diffraction and density functional theory we show that this restriction is…
La-Co-Ni oxides were fabricated in the form of thin-film materials libraries by combinatorial reactive co-sputtering and analyzed for structural and functional properties over large compositional ranges: normalized to the metals of the film…
Using an interface displacement model we calculate the shapes of thin liquidlike films adsorbed on flat substrates containing a chemical stripe. We determine the entire phase diagram of morphological phase transitions in these films as…
Layered transition metal dichalcogenide (TMD) semiconductors oxidize readily in a variety of conditions, and a thorough understanding of this oxide formation is required for the advancement of TMD-based microelectronics. Here, we combine…
We observe large-scale surface terraces in tungsten oxidised at high temperature and in high vacuum. Their formation is highly dependent on crystal orientation, with only {111} grains showing prominent terraces. Terrace facets are aligned…
Ammonia oxidation on platinum catalysts is pivotal for industrial nitric acid production and environmental abatement, yet the role of surface oxides in this process remains debated. Using operando surface X-ray diffraction (SXRD), crystal…
This paper offers a study of oxygen dissolution into a solid, and its consequences on the mechanical behaviour of the material. In fact, mechanical strains strongly influence the oxidation processes and may be, in some materials,…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
We analyze the influence of the surface passivation produced by oxides on the superconducting properties of $\gamma$-Mo$_2$N ultra-thin films. The superconducting critical temperature of thin films grown directly on Si (100) with those…
Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…
We have grown VO2 thin films by laser ablation for electronic device applications. In obtaining the thin films of the pure VO2 phase, oxygen partial pressure is a critical parameter because vanadium oxides have several phases with the…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…
Understanding oxidation mechanisms of layered semiconducting transition-metal dichalcogenide (TMDC) is important not only for controlling native oxide formation but also for synthesis of oxide and oxysulfide products. Here, reactive…
The elementary processes during the fixation of nitrogen by plasma catalysis are studied in a low-pressure plasma experiment using N$_2$ and O$_2$ as source gases. The formation of surface groups on an iron oxide foil are monitored with…
TiO$_2$ and WO$_3$ are two of the most important earth-abundant electronic materials with applications in countless industries. Recently alloys of WO$_3$ and TiO$_2$ have been investigated leading to improvements of key performance…
Experiments on the hydrogenation of CO on crystalline and amorphous ice at 15 K were carried out to investigate the structural effects of the ice surface. The effective rate of H atom addition to CO on the amorphous ice was found to be…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…