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

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.

Research Highlights► In this paper, we investigate five different adsorption sites for the CO2 molecule on the Pt(1 0 0) surface by first principles based on the density functional theory (DFT) methods.► According to the calculated results, we find that the adsorption for the atom hollow horizontal (thh) is the lowest.► Compared with other sites, the electronic interaction for the thh site is contributed by not only the Pt–O atoms, but also Pt–C atoms. So we predict that the thh site is the most favorable and stable in five different adsorption sites.