1. Molecular Dynamics Simulation
of The Reaction of Carbon Monoxide and Silver
Cesar Bustos, David Capota, John Gonzales, and Paulo Acioli
Department of Physics and Astronomy*
Northeastern Illinois University
P-Acioli@neiu.edu
Burning of fossil fuels contributes to increasing the amount of carbon monoxide into our
atmosphere. The catalysis of carbon monoxide into the less toxic carbon dioxide is an important
chemical reaction. In this work we study the catalytic properties of silver and the reaction with
carbon monoxide using molecular dynamics simulations. We use the velocity Verlet algorithm
together with a realistic potential that includes two and three-body terms for the study. For the
interaction between silver, carbon, and oxygen, we use a modified Sutton-Chen potential with
appropriate parameters to describe the accepted bond lengths and energies. The parameters were
calculated from the pair interactions between each possible combination of the atoms, and they
were adjusted to describe the proper ground state configuration of the AgCO molecule as
obtained from density functional theory calculations. We present the simulations of the reaction
of Ag and CO and give the probabilities of each of the channels (Ag + CO, AgC + O, AgO + C,
and AgC) as a function of the initial velocity of the silver atoms and the vibrational energy of
CO. Future work includes the extension of the work to study the absorption reaction AgN + CO
→ AgNCO. Funding: Northeastern Illinois University Student Center for Science Engagement (SCSE)
supported this research