相关论文: CO Induced Adatom Sintering in a Model Catalyst: P…
The recently discovered giant magnetic anisotropy of single magnetic Co atoms raises the hope of magnetic storage in small clusters. We present a joint experimental and theoretical study of the magnetic anisotropy and the spin dynamics of…
Renormalization of the Coulomb interaction in layered metals results in a strongly anisotropic plasma mode with low frequencies for small components of wave vector in the in-plane direction. Interaction of electrons with this mode was found…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
We demonstrate that the observationally inferred rapid onset of star formation after parental molecular clouds have assembled can be achieved by flow-driven cloud formation of atomic gas, using our previous three-dimensional numerical…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
Clustering is often presumed to lead to enhanced agglomeration between cohesive grains due to the reduced relative velocities of particles within a cluster. Our discrete-particle simulations on gravity-driven, gas-solid flows of cohesive…
Copper dopants are varyingly reported to enhance photocatalytic activity at titanium dioxide surfaces through uncertain mechanisms. In order to interpret how copper doping might alter the performance of titanium dioxide photocatalysts in…
Direct conversion of carbon dioxide (CO2) to high-energy fuels and high-value chemicals is a fascinating sustainable strategy. For most of the current electrocatalysts for CO2 reduction, however, multi-carbon products are inhibited by large…
This study utilizes first-principles computational methods to comprehensively analyze the impact of A-site doping on the proton conduction properties of BaHfO$_3$. The goal is to offer theoretical support for the advancement of electrolyte…
Li$_{10}$Ge(PS$_6$)$_2$ (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic…
We report the presence of \sigma-aromaticity in a surface deposited cluster, Pd$_4$ on TiO$_2$ (110). In the gas phase, Pd$_4$ adopts a tetrahedral structure. However, surface binding promotes a flat, \sigma-aromatic cluster. This is the…
We propose that the indirect adatom-adatom interaction mediated by the conduction electrons of a metallic surface is responsible for the $\sqrt{3}\times \sqrt{3}\Leftrightarrow 3\times 3$ structural phase transitions observed in Sn/Ge (111)…
Pt deposited onto a Ge(001) surface gives rise to the spontaneous formation of atomic nanowires on a mixed Pt-Ge surface after high temperature annealing. We study possible structures of the mixed surface and the nanowires by total energy…
We study the effect of two-dimensionality on step bunching induced by drift of adatoms. When anisotropy of the diffusion coefficient changes alternately on consecutive terraces like a Si(001) vicinal face, bunching occurs with the drift of…
We investigate transport effects in in situ studies of defined model catalysts using a multi-scale modeling approach integrating first-principles kinetic Monte Carlo simulations into a fluid dynamical treatment. We specifically address two…
Magneto-ionics, by which the magnetic properties of a thin layer can be modified through the migration of ions within a liquid or solid electrolyte, is a fast developing research field. This is mainly due to the perspective of energy…
Near-room-temperature electronic transport of annealing induced semiconducting crystallites embedded within its amorphous counterpart is treated within the effective-medium approach. As such, the mixtures transport coefficients become…
The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
We investigate the evolution of a system of colloidal particles, trapped at a fluid interface and interacting via capillary attraction, as function of the range of the capillary interaction and temperature. We address the collapse of an…
We present Langevin dynamics simulations that study the collective behavior of driven particles embedded in a densely packed background consisting of passive particles. Depending on the driving force, the densities of driven and passive…