A density functional theory study on the adsorption of CO on W (110)

Abstract

CO adsorption on W (110) surface was investigated using density functional theory (DFT) calculations. Three surface coverages were considered, 0.25 ML, 0.75 ML, and 1.0 ML, respectively. At all coverages, CO adsorption was found to be most stable on the pseudo-threefold site with a tilted orientation pointing to the hollow site. In the increasing order of coverage, the average (differential) adsorption energy value was determined to be -1.63 eV, -1.17 eV (-0.92 eV) and -1.16 eV (-0.91 eV). Furthermore, evidence of CO dissociation was found at lower coverage, 0.25 ML.