Atomistic modeling can provide valuable insights into the design of novel heterogeneous
catalysts as needed nowadays in the areas of, eg, chemistry, materials science, and biology …

There is wide interest in developing accurate theories for predicting rates of chemical
reactions that occur at metal surfaces, especially for applications in industrial catalysis …

We have studied the adsorption of O2 on Cu (111) using supersonic molecular beam
techniques. For incident energies ranging between 100 and 400 meV, we have determined …

Internal vibrations may affect the adsorption, scattering, and reactions of molecules
impinging onto a surface. The energy of the ν 3 antisymmetric stretch vibration of CO2 …

Curved surfaces of single crystals inherently contain vicinals with largely varying step
densities. Sparked by increased use of such crystals, we present a new Python script for …

Theoretical studies on molecule–metal surface reactions have so far been limited to small
surface unit cells due to computational costs. Here, for the first time molecular dynamics …

State-resolved experiments can provide fundamental insight into the mechanisms behind
chemical reactions. Here, we describe our methods for characterizing state-resolved …

Copper-based catalysts gain activity through the presence of poorly coordinated Cu atoms
and incomplete oxidation at the surface. The catalytic mechanisms can in principle be …

Chemical reacti it of O2, CO and CO2 on Cu surfaces Page 1 Chemical reacti it of O2, CO
and CO2 on Cu surfaces Zhang, D. Citation Zhang, D. (2024, pril 9). . Retrie ed from https://hdl.handle.net/1887/3732054 …

Curved surfaces of single crystals inherently contain vicinals with largely varying step
densities. Sparked by increased use of such crystals, we present a new Python script for …