Effect of Preadsorbed S on the Adsorption of CO on Co(0001)

Abstract

Coadsorption of CO and S on Co(0001) was studied using periodic density functional theory calculations, and the calculated adsorption energies, optimized geometries, and electronic structures are compared in more detail with those of single species adsorption systems. The theoretical results agree with the general trend of experimental studies and also indicate that the presence of S has a different effect on the adsorption of CO as the S coverage decreases from 0.25 to 0.11 ML, indicative of the different interaction nature between CO and S coadsorbed on Co(0001).