A density functional theory study on the adsorption of CO on W (110)

Authors

Josiah Flores Fontanilla ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Jason Albia ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Allan Abraham Bustria Padama ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

CO adsorption on W (110) surface was investigated using density functional theory (DFT) calculations. Three surface coverages were considered, 0.25 ML, 0.75 ML, and 1.0 ML, respectively. At all coverages, CO adsorption was found to be most stable on the pseudo-threefold site with a tilted orientation pointing to the hollow site. In the increasing order of coverage, the average (differential) adsorption energy value was determined to be -1.63 eV, -1.17 eV (-0.92 eV) and -1.16 eV (-0.91 eV). Furthermore, evidence of CO dissociation was found at lower coverage, 0.25 ML.

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Issue

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

Article ID

SPP-2017-2B-01

Section

Computational Physics and Simulations

Published

2017-06-07

How to Cite

[1]

JF Fontanilla, J Albia, and AAB Padama, A density functional theory study on the adsorption of CO on W (110), Proceedings of the Samahang Pisika ng Pilipinas 35, SPP-2017-2B-01 (2017). URL: https://proceedings.spp-online.org/article/view/SPP-2017-2B-01.