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

  • Josiah Flores Fontanilla Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Jason Albia 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

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.

Published
2017-06-07
How to Cite
[1]
J. Fontanilla, J. Albia, and A. A. 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://paperview.spp-online.org/proceedings/article/view/100.
Section
Computational Physics and Simulations