Influence of Surface Symmetry on the Onset of Nitrogen Eley-Rideal Recombination on Tungsten

Author

Ernesto Quintas-Sánchez, Missouri University of Science and TechnologyFollow
P. Larrégaray
C. Crespos

Abstract

Classical trajectory simulations, using potential energy surfaces of ab initio quality, are performed to investigate the influence of crystal symmetry on the Eley-Rideal abstraction dynamics of N atoms colliding, under normal incidence, N-preadsorbed tungsten (100) and (110) surfaces. Low-energy reactivity (<0.5 eV collision energy) results much higher for the (110) crystallographic plane. Such a feature stems from the topology of the interactions upon approach of the N-gas atom toward the N adsorbate: the strong lateral corrugation responsible for a significant threshold for recombination on the (100) surface is much smoother on the (110) plane, allowing low-energy incident atoms to react. Temperature is found to only slightly affect reactivity.

Recommended Citation

E. Quintas-Sánchez et al., "Influence of Surface Symmetry on the Onset of Nitrogen Eley-Rideal Recombination on Tungsten," Journal of Physical Chemistry C, vol. 118, no. 23, pp. 12224 - 12229, American Chemical Society (ACS), Jun 2014.

The definitive version is available at https://doi.org/10.1021/jp500287u

Department(s)

Chemistry

International Standard Serial Number (ISSN)

1932-7447; 1932-7455

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

©2014 American Chemical Society (ACS), All rights reserved.

Publication Date

12 Jun 2014