Adsorption site preference of CO2 on the Pt(1 0 0) surface by ab initio calculations Original Research Article

This paper investigates the adsorption sites and electronic structure of the adsorption of CO2 on the Pt(1 0 0) surface by ab initio periodic density functional theory (DFT) methods. Several parallel and vertical adsorption sites are examined in detail. The results show that the adsorption energy for the atop hollow horizontal (thh) site is 0.34 eV. However, other sites only have small binding energies and these values are very close. For an atop hollow horizontal site, the calculated elecronic interaction is contributed to not only the Pt–O atoms, but also Pt–C atoms. So the results indicate that the thh site is the most favorable and stable.