Influence of Pd on the adsorption of CO, COH, and HCO on Cu(111) surface

Authors

  • Anna Patricia Soriano Cristobal Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Allan Abraham Bustria Padama Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

We performed density functional theory (DFT) based calculations to investigate the adsorption of CO, COH, and HCO on Cu(111) and single Pd atom alloyed Cu(111). Results showed that addition of Pd atom in Cu(111) surface increases the adsorption energy of the adsorbates. The preference of the adsorbates to interact with Pd facilitates the increase in adsorption energy. The d-states of surface Pd in the single Pd atom doped Cu(111) is closer to the Fermi energy relative to the d-states of surface Cu in pure Cu(111) which explains the preference of adsorbates to interact with Pd. In addition, charge density distributions indicates the enhanced charge transfer between the surface and adsorbates in the presence of Pd.

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Article ID

SPP-2017-2B-04

Section

Computational Physics and Simulations

Published

2017-06-07

How to Cite

[1]
APS Cristobal and AAB Padama, Influence of Pd on the adsorption of CO, COH, and HCO on Cu(111) surface, Proceedings of the Samahang Pisika ng Pilipinas 35, SPP-2017-2B-04 (2017). URL: https://proceedings.spp-online.org/article/view/SPP-2017-2B-04.