The comparative study about chemical adsorption mechanism of CO molecules on Al(101) surface

摘要

This research paper uses the Density functional theory of First-principles to investigate the chemadsorption mechanism at top site, bridge site and hollow site of CO on Al(101) surface, for favorable adsorption site. High electrical conductivity and good oxidation of high purity are mainly used in filling interface, materials design and electronics industries. It was important to discover the interaction mechanism between gas molecules and the Al(101) surface by analyzing the adsorption energy, density of states, electronic property and other properties by studying single molecule absorption systems. The results of the absorption energy, density of states and electronic properties show that the adsorption energy at bridge site is the smallest one,-0.2912 eV, the length of C-Al bond was shortened and the total Mulliken population significantly increased. Lastly, the most stable site of the CO adsorption of the surface is the bridge site.