Dynamics of CO adsorption on Cu(110) surfaces

GIULIA N. SEMINARA; ALEJANDRA E. MARTÍNEZ; BUSNENGO, H. FABIO

Conferencia; VI San Luis Conference on Surfaces, Interfaces and Catalysis; 2018

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 context, the processes in which these molecules  participate and which give rise to other compounds based on C, constitute an important alternative in the way of attenuating and reversing the adverse effects associated with this species.  The aim of this work is to describe the processes taking place when CO molecules interact with a metal surface of Cu(110) and to determine the dominant factors in the energetics of these processes.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. The same was made for a VDW-DF2  exchange-correlation functional.