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Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
The influence of nitrogen on the oxidation behavior of hot-pressed zirconium carbide was investigated using a flow-tube furnace at temperatures ranging from 1000 to 1600 {\deg}C. Mass gain, oxide formation characteristics, and oxide…
Single-atom catalysts (SACs) are rapidly developing in various application areas, including electrocatalysis of different reactions, usually taking place under harsh pH-electrode potential conditions. Thus, a full atomic-level understanding…
We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…
Luminescent multifunctional nanomaterials are important because of their potential impact on the development of key technologies such as smart luminescent sensors and solid-state lightings. To be technologically viable, the luminescent…
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…
Spinel oxides are an important class of materials for heterogeneous catalysis including photocatalysis and electrocatalysis. The surface O vacancy formation energy (EOvac) is a critical quantity on catalyst performance because the surface…
Our recent modelling works and corresponding numerical simulations realized to describe the UO2 oxidation processes confirm the theory showing that an applied mechanical strain can strongly affect the local oxygen diffusion in a stressed…
For generation of sustainable, clean and highly efficient energy, the electrocatalytic oxygen evolution reaction represents an attractive platform, thus inviting immense research activities in recent years. However, designing the catalyst…
Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…
The (111), (110), and (001) surfaces properties of PuO2 are studied by using density-functional theory+U method. The total-energy static calculations determine the relative order of stability for low-index PuO2 surfaces, namely,…
Stable oxygen sites on a PdO film over a Pd(100) thin structures with a (sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using the first-principles electronic structure calculations with the generalized gradient…
Motivated by the controversy over the surface metallicity of the Sun, we present a re-analysis of the solar photospheric oxygen (O) abundance. New atomic models of O and Ni are used to perform Non-Local Thermodynamic Equilibrium (NLTE)…
Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
Using a combination of scanning tunneling spectroscopy and atomic lateral manipulation, we obtained a systematic variation of the Kondo temperature ($T_\mathrm K$) of Co atoms on Ag(111) as a function of the surface state contribution to…
We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic…
The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…
High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…
The interaction of oxygen with noble metals such as silver has been an important topic of research for many decades. Here, we show occurrence of a peak in the density of states (DOS) at the Fermi level ($E_F$) when oxygen atoms occupy…