Investingation and Chemisorption study of Oxygen Atoms and Cr (100) surface by DFT calculation

Abstract

This study concerns about quantum chemical modeling behavior of 02 on Cr (100)<br />surface by using density functional theory (DFT) by LANL2DZ and 6 — 31G* basis<br />sets, we presented the results of our first principles electronic structure calculations<br />on the 02 molecules and their interface with Cr (100) surface. The chromium metal<br />has the body-centered cubic structure, and chromium cluster has five Cr atoms that<br />used to form the perfect Cr (100) surface. Three possible adsorption site, top, bridge<br />and center site are considered in the calculations. The predicted results show that the<br />bridge site are considerably stronger than at top and center site. So the bridge site<br />approach is important for the chemisorptions processes, because the adsorption<br />energy is lower than top site.