Dynamics of CO adsorption on Cu(110) surfaces

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

Santa Fe

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

INTEC

In the last years, chemical reactions at the gas/surface interface that involve CO and CO2 molecules have received an increasing interest due to the direct relationship that exists between the anthropogenic emission of CO2, global warming and the greenhouse effect. In this context, the processes in which these molecules participateand 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.In this work, we study the dynamics of molecular adsorption of CO molecules on Cu(110) surfaces. 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 calculations. We analyze molecular adsorption probabilities and their dependence with the surface temperature, and we characterize the adsorbed molecular configurations obtained. The influence of adding a long-range potential term to the force field is also discussed.