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

Subject Areas : Journal of Physical & Theoretical Chemistry

A. Kazemi Babaheydari ¹ , K. Zare ² , F. Mollaamin ³

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Received: 2015-05-09 Accepted : 2015-05-09 Published : 2009-05-01

Keywords: DFT, Chemisorption, Surface, Cr(100), 02 molecule,

Abstract :

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