Nitrogen-induced reconstruction and faceting of Re(112{sup ¯}1)

Journal Article · Tue Jan 14 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4861046· OSTI ID:22253606

Wang, Hao; Chen, Wenhua; Bartynski, Robert A. ^[1]; Kaghazchi, Payam; Jacob, Timo ^[2]

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1. Department of Physics and Astronomy and Laboratory for Surface Modification, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854 (United States)
2. Institute of Electrochemistry, Ulm University, Albert-Einstein-Allee 47, D-89069 Ulm (Germany)

The surface morphology of Re(112{sup ¯}1), tailored on the nanometer scale by kinetic control of nitrogen, has been investigated using low energy electron diffraction, scanning tunneling microscopy, Auger electron spectroscopy, and density functional theory (DFT) in combination with the ab initio atomistic thermodynamics approach. Experiments show that when exposing to NH{sub 3} (>0.5 L) at 300 K followed by annealing in ultra-high vacuum at 700 K or 900 K, the initially planar Re(112{sup ¯}1) surface becomes (2 × 1) reconstructed or partially faceted, respectively. Upon annealing in 100 L NH{sub 3} at 900 K, Re(112{sup ¯}1) becomes fully faceted and covered by N. The fully faceted surface consists of two-sided ridges formed by (134{sup ¯}2) and (314{sup ¯}2) facets. The (2 × 1) reconstruction may serve as a precursor state for faceting of Re(112{sup ¯}1). The DFT calculations provide an atomistic understanding of facet formation in terms of binding sites and energies of N on Re surfaces of the substrate and facets as well as the corresponding surface phase diagram. The N-covered faceted Re(112{sup ¯}1) surfaces are promising nanoscale model catalysts and nanotemplates. Our findings should be of importance for the design and development of Re-based heterogeneous catalysts operating under nitrogen-rich conditions.

• OSTI ID: 22253606
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
77 NANOSCIENCE AND NANOTECHNOLOGY
AMMONIA
ANNEALING
AUGER ELECTRON SPECTROSCOPY
CATALYSTS
CONTROL
DENSITY FUNCTIONAL METHOD
ELECTRON DIFFRACTION
NANOSTRUCTURES
NITROGEN
PHASE DIAGRAMS
PRECURSOR
SCANNING TUNNELING MICROSCOPY
SUBSTRATES
SURFACES
THERMODYNAMICS