相关论文: Rapid oxygen exchange between hematite and water v…

The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…

The adsorption behavior of ions at liquid-vapor interfaces exhibits several unexpected yet generic features. In particular, energy and entropy are both minimum when the solute resides near the surface, for a variety of ions in a range of…

Oxygen isotope compositions of chondrules reflect the environment of chondrule formation and its spatial and temporal variations. Here, we present a theoretical model of oxygen isotope exchange reaction between molten silicate spherules and…

Using density-functional theory (DFT) we investigate the incorporation of oxygen directly below the Rh(111) surface. We show that oxygen incorporation will only commence after nearly completion of a dense O adlayer (\theta_tot = 1.0…

The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…

The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…

In this work, we investigate the phase diagrams of the Yaldram and Khan catalytic surface model on square and hexagonal lattices when exchange diffusion is allowed for carbon monoxide (CO) and nitrogen (N) atoms. To reach our goal, we…

The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…

Regolith on Mars exchanges water with the atmosphere on a diurnal basis and this process causes significant variation in the abundance of water vapor at the surface. While previous studies of regolith-atmosphere exchange focus on the…

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…

Atomic-scale investigations of metal oxide surfaces exposed to aqueous environments are vital to understand degradation phenomena (e.g. dissolution and corrosion) as well as the performance of these materials in applications. Here, we…

A new class of lattice gas models with trivial interactions but constrained dynamics are introduced. These are proven to exhibit a dynamical glass transition: above a critical density, rho_c, ergodicity is broken due to the appearance of an…

Atmospheres are products of time-integrated mass exchange between the surface of a planet and its interior. On Earth and other planetary bodies, magma oceans likely marked significant atmosphere-forming events, during which both steam- and…

Anatase is a metastable polymorph of TiO$_2$. In contrast to the more widely-studied TiO$_2$ rutile, O vacancies (V$_\mathrm O$'s) are not stable at the anatase (101) surface. Low-temperature STM shows that surface V$_\mathrm O$'s, created…

We study the equilibrium properties of a lattice-gas model of an $A + B \to 0$ catalytic reaction on a one-dimensional chain in contact with a reservoir for the particles. The particles of species $A$ and $B$ are in thermal contact with…

Titan's abundant lakes and seas exchange methane vapor and energy with the atmosphere via a process generally known as air-sea interaction. This turbulent exchange process is investigated with an atmospheric mesoscale model coupled to a…

Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…

We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…

We reconsider model II of [J. Chem. Phys. 1968, 49, 1778--1783], a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from…

Hematite ${\alpha}-Fe_{2}O_{3}(0001)$ is the most-investigated iron oxide model system in photo and electrocatalytic research. The rich chemistry of Fe and O allows for many bulk and surface transformations, but their control is…