A density functional theory study on adsorption of Pd on Au(111) surface

Authors

Timothy Noel Alfonso Buenaluz Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Allan Abraham Padama Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

Palladium (Pd) is one of the most used material in energy related applications. Due to high cost of Pd, alloying it with cheaper metals will reduce the use of Pd. In relation to this, the adsorption of Pd on Au(111) surface is analyzed in this study by performing Density Functional Theory (DFT) based calculations. Face-Centered-Cubic (FCC) hollow site is found to be the most stable for Pd adsorption. As a function of coverage, these Pd atoms shows different electronic properties which suggests that these Pd atoms exhibit different behavior on Au surface. In addition, hybridization between the states of Au and Pd is observed from the density of states profiles and their interaction is also evident from the performed charge analysis.

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Issue

2017: Proceedings of the 35th Samahang Pisika ng Pilipinas Physics Conference

Article ID

SPP-2017-PB-21

Section

Poster Session B (Complex Systems, Simulations, and Theoretical Physics)

Published

2017-06-07

How to Cite

[1]

TNA Buenaluz and AA Padama, A density functional theory study on adsorption of Pd on Au(111) surface, Proceedings of the Samahang Pisika ng Pilipinas 35, SPP-2017-PB-21 (2017). URL: https://proceedings.spp-online.org/article/view/SPP-2017-PB-21.