Tomasz Bednarek

Institute of Physical Chemistry PAS, Poland

7 September 2023 Thu 4 pm

                                      IBS Center for Theoretical Physics of Complex Systems (PCS), Administrative Office (B349), Theory Wing, 3rd floor

                                      Expo-ro 55, Yuseong-gu, Daejeon, South Korea, 34126 Tel: +82-42-878-8633                     

Even though the DFT methods are nowadays well-developed, they sometimes fail to qualitatively match chemical experiments. One such example within quantum chemistry is the CO adsorption on the Pt surfaces — also known as the Feibelman or CO/Pt(111) puzzle [1]. Another example for the same system is the change in the adsorbate diffraction pattern while shifting from low coverage to a medium one [2]. Such a change is currently being explained by introducing the two-body potential between CO molecules resembling the Friedel oscillations [3]. In this work we are trying to obtain the physical basis for this widely-accepted chemical fit by considering an analytical simple model of 3D conductive half-space interacting with the molecules modelled as point-charge dipoles [4].

[1] P. J. Feibelman, B. Hammer, J. K. Nørskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe & J. Dumesic, J. Phys. Chem. B 2001, 105, 18, 4018.

[2] G. T. Kasun Kalhara Gunasooriya & M. Saeys, ACS Catal. 2018, 8, 10225.

[3] A. V. Myshlyavtsev & P. V. Stishenko, Surf. Sci. 2015, 642, 51.

[4] A. Siklitskaya, T. Bednarek, M. Tomza & A. Kubas, J. Am. Chem. Soc. 2023, (in preparation).

  1. constructing the 3d analytical response of the metallic half-space to an external charge