WORK FROM GAS/SOLID INTERFACES GROUP HIGHLIGHTED IN THE JOURNAL OF CHEMICAL PHYSICS EDITOR´S CHOICE COLLECTION 2018

Gas/ Solid Interfaces group at CFM. Dr. Maite Alducin at the right corner.

J. Chem. Phys. 148, 014702 (2018)

The JCP Editors highlight a few of the many notable articles published each year that present significant and definitive research in experimental and theoretical areas of the field. The journal has released a sneak peek of the full collection of the annual Editors’ Choice collection, which will be announced in early 2019.

The article entitled “Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl–Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs” appears among the preliminary publications already highlighted by the editor.

The work, published in January, was conducted by Prof. Bin Jiang´s group (University of Science and Technology of China) and Prof. Hua Guo´s group ( Dept Chem & Chem Biol, Albuquerque, USA) in collaboration with Dr. Maite Alducin, CSIC researcher at the Gas/Solid Interfaces group of CFM and associated researcher of DIPC.

ABSTRACT

Energetics (in eV) of the ER (H + Cl* → HCl) and LH (H* + Cl* → HCl) reaction paths along the reaction coordinate. Geometries of the stationary points along the reaction path are shown.

The reaction between an impinging H atom and a Cl atom adsorbed on Au(111), which is a prototype for the Eley-Rideal mechanism, is investigated using ab initio molecular dynamics at different incidence angles. The reaction yielding gaseous HCl with large internal excitation proceeds via both direct and hot-atom mechanisms. Significant energy exchange with both surface phonons and electron-hole pairs has been observed. However, their impact on the reactivity and final state distributions was found to be limited, thanks to the large exothermicity and small barrier of the reaction.