Dynamical calculations of CO molecular adsorption on Cu(110)

BUSNEGO, H. F.; SEMINARA, G. N.; MARTINEZ, A. E.

Newport

Conferencia; Gordon Research Conference: Dynamics at Surfaces; 2017

Gordon Research Conferences

p { margin-bottom: 0.21cm; direction: ltr; color: rgb(0, 0, 0); text-align: left; }p.western { font-family: "Times New Roman", serif; font-size: 12pt; }p.cjk { font-family: "Times New Roman", serif; font-size: 12pt; }p.ctl { font-family: "Times New Roman", serif; font-size: 12pt; }Chemical reactions at the gas/surface interface involving CO and CO2 molecules have received an increasing interest in the last years due to their role, for example, in greenhouse effect and global warming. In this work we focus our attention on the theoretical description of themolecular adsorption of CO molecules on Cu(110) surfaces, for which experimental sticking results are available (Kunat etal 2001). The potential energy surface (PES) corresponding to this system was obtained based on a force field (FF) approximation.The molecule/surface interaction was accounted for by DFT electronic structure calculations at the GGA level, a PW91 exchange-correlation functional and PAW pseudopotentials to describe the interaction of the valence electrons with the atomic cores. A plane wave basis set was employed for the electronic orbitals. Dynamical calculations were carried out for the rigid surface and also for different surface temperatures.The influence of the description of the molecule/surface interaction on the molecular adsorption process and the role played by energy dissipation were surveyed.