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This content will become publicly available on July 28, 2018

Title: Scanning Tunneling Microscopy Study of the Structure and Interaction Between Carbon Monoxide and Hydrogen on the Ru(0001) Surface

Here, we use scanning tunneling microscopy (STM) to investigate the spatial arrangement of carbon monoxide (CO) and hydrogen (H) co-adsorbed on a model catalyst surface, Ru(0001). We find that at cryogenic temperatures CO forms small triangular islands of up to 21 molecules with hydrogen segregated outside of the islands. Furthermore, whereas for small island sizes (3-6 CO molecules) the molecules adsorb at hcp sites, a registry shift towards top sites occurs for larger islands (10-21 CO molecules). To characterize the CO structures better and to help interpret the data, we carried out density functional theory (DFT) calculations of the structure and simulations of the STM images, which reveal a delicate interplay between the repulsions of the different species.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Technical Univ. of Munich, Garching (Germany)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Central Florida, Orlando, FL (United States)
  3. Albuquerque, NM (United States)
  4. Instituto de Ciencia de Materiales de Madrid, Madrid (Spain)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Report Number(s):
SAND-2017-9433J
Journal ID: ISSN 1520-6106; 656705
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1389593