相关论文: Enhancement of surface activity in CO oxidation on…
Using a first-principles parameterized lattice-gas Hamiltonian we study the adsorbate ordering behavior at atomic steps of a Pd(100) surface exposed to an oxygen environment. We identify a wide range of gas-phase conditions comprising near…
Understanding the atomic-scale interaction mechanism of CO$_2$ and H$_2$O on TiO$_2$ surface is crucial to establish a correlation between the catalytic efficiency with its exposed facet. Here, with the aid of a three-state model, nudged…
Kinetics of molecular oxygen / Au (001) surface interaction has been studied at high temperature and near atmospheric pressures of O2 gas with in situ x-ray scattering measurements. We find that the hexagonal reconstruction (hex) of Au…
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…
We propose and investigate a procedure to measure, at least in principle, a positive quantum version of the local kinetic energy density. This procedure is based, under certain idealized limits, on the detection rate of photons emitted by…
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…
A new dual plasma coating process to produce platinum-free catalysts for the oxygen reduction reaction in a fuel cell is introduced. The catalysts thus produced were analysed with various methods. Electrochemical characterisation was…
Cross sections for the rotational (de)excitation of CO by ground state para- and ortho-H_2 are obtained using quantum scattering calculations for collision energies between 1 and 520 cm^{-1}. A new CO-H_2 potential energy surface is…
Dissociation of CO$_2$ on copper surfaces, a model system for understanding the elementary steps in catalytic conversion of CO$_2$ to methanol has been extensively studied in the past. It is thought to be reasonably well-understood from…
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a sensitive probe to…
We predict ultrafast modulation of the pure molten metal surface stress fields under the irradiation of the single femtosecond laser pulse through the two-temperature model molecular-dynamics simulations. High-resolution and precision…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
The interaction of laser pulses with thin grating targets, having a periodic groove at the irradiated surface, has been experimentally investigated. Ultrahigh contrast ($\sim 10^{12}$) pulses allowed to demonstrate an enhanced laser-target…
Using a lattice-gas model with pairwise interactions, we study the ordered structures, coverage dependence of the heat of adsorption, and other experimentally observable behavior of adsorbed CO overlayers on Pd(100) single crystal surfaces.…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Diffusion-mediated surface phenomena are crucial for human life and industry, with examples ranging from oxygen capture by lung alveolar surface to heterogeneous catalysis, gene regulation, membrane permeation and filtration processes.…
The transition between two distinct mechanisms for the laser-induced field-free orientation of CO molecules is observed via measurements of orientation revival times and subsequent comparison to theoretical calculations. In the first…
Self-oscillations in some oxidation reactions on metal catalysts are associated with periodic oxidation/reduction of the catalyst surface. If the reaction proceeds in a flow reactor at atmospheric pressure, then the reaction dynamics is…
Spatiotemporal control encompasses a variety of techniques for producing laser pulses with dynamic intensity peaks that move independently of the group velocity. This controlled motion of the intensity peak offers a new approach to…
Charged particles accelerated by electromagnetic fields emit radiation, which must, by the conservation of momentum, exert a recoil on the emitting particle. The force of this recoil, known as radiation reaction, strongly affects the…