Related papers: Rapid oxygen exchange between hematite and water v…
Recent heat-capacity experiments show quite unambiguously the existence of a liquid $^3$He phase adsorbed on graphite. This liquid is stable at an extremely low density, possibly one of the lowest found in Nature. Previous theoretical…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
Combining experiments and numerical simulations, we investigate the redistribution of quasi-momentum in a gas of atoms trapped in an optical lattice when the lattice depth is rapidly reduced. We find that interactions lead to significant…
Oxidation catalysis on reducible oxide-supported small metal clusters often involves lattice oxygen. In the present work, we trace the path of lattice oxygen from Fe3O4(001) onto small Pt clusters during the CO oxidation, aiming at…
We analyze the decay of ultracold atoms from an optical lattice with loss form a single lattice site. If the initial state is dynamically stable a suitable amount of dissipation can stabilize a Bose-Einstein condensate, such that it remains…
Catalysis is indispensable to chemical processes and relevant to many aspects of modern life. Owing to the intriguing electronic structures and good ionic properties, multivalent transition metal oxides have attracted attention as key…
Hydrogen adatoms on graphene are investigated using DFT and analytical approaches. We demonstrate that the level of lattice deformation due to the hydrogen adsorption does not substantially change the coupling between the graphene $p_{z}$…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
Introduced is a lattice-gas with long-range 2-body interactions. An effective inter-particle force is mediated by momentum exchanges. There exists the possibility of having both attractive and repulsive interactions using finite impact…
We present a simple model for an associating liquid in which polymorphism and density anomaly are connected. Our model combines a two dimensional lattice gas with particles interacting through a soft core potential and orientational degrees…
The exchange of protons and deuterons is a very fast process, even on macroscopic length scales. Here we directly measure quantitatively the formation of HDO within the first 100 microseconds of the reaction at the liquid-liquid interface…
The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO$_3$ and PbTiO$_3$ (STO/PTO) is determined using first principles density functional theory calculations. Specifically, the oxygen vacancy formation…
Meteorites and their components exhibit a diverse range of oxygen isotope compositions, and the isotopic exchange timescale between dust grains and ambient gas is a key parameter for understanding the spatiotemporal evolution of the solar…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
The known data on the heat capacity of magnetite (Fe3O4), hematite (Fe2O3) and iron (Fe) at different temperatures are approximated by formulas containing phase transition temperatures as varying parameters. This allows to take into account…
The determination of phase behavior and, in particular, the nature of phase transitions in two-dimensional systems is often clouded by finite size effects and by access to the appropriate thermodynamic regime. We address these issues using…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
The existence of heterogeneity in the dynamics of supercooled liquids is believed to be one of the hallmarks of the glass transition. Intense research has been carried out in the past to understand the origin of this heterogeneity in…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
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…