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

Journal Article · Fri Jul 28 00:00:00 EDT 2017 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.7b05657· OSTI ID:1389593

Lechner, Barbara A. J. ^[1]; Feng, Xiaofeng ^[2]; Feibelman, Peter J. ^[3]; Cerda, Jorge I. ^[4]; Salmeron, Miquel B. ^[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)

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.

• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Grant/Contract Number: AC02-05CH11231; AC04-94AL85000
• OSTI ID: 1389593
• Alternate ID(s): OSTI ID: 1458508
• Report Number(s): SAND--2017-9433J; 656705
• Journal Information: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 2 Vol. 122; ISSN 1520-6106
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY