DFT Study of Chemisorptions Oxygen Molecule on Nanocluster Cr (100) Surface

In this study, oxygen adsorption on the surface of cr (100) at various positions (top, bridge, and central sites) was studied, and the binding energies of oxygen species adsorbed on chromium were calculated using density functional theory (dft) within the generalized gradient approximation (gga). the potential of the adsorption of oxygen on chromium was examined as a function of both surface coverage and adsorption site. the relative stabilities of oxygen chemisorptions were independent of both the transition metal surface and surface coverage. that is, oxygen exhibited insignificant selectivity with respect to positions on the metal surface. the paper presents the results of quantum chemical calculations using density functional theory method for adsorption of o2 molecules on cr (100) surface at bcc site with lanl2dz and 6-31g* basis set. we can extract energetic information about the stability of adsorption o2 on chromium surface and calculations adsorptions energy.