Nitrogen-induced reconstruction and faceting of Re(112̄1)

Hao Wang; Wenhua Chen; Robert A. Bartynski; Payam Kaghazchi; Timo Jacob

doi:https://doi.org/10.1063/1.4861046

Nitrogen-induced reconstruction and faceting of Re(112̄1)

Hao Wang, Wenhua Chen, Robert A. Bartynski, Payam Kaghazchi, Timo Jacob

School of Arts and Sciences, Physics & Astronomy

Rutgers, The State University

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

The surface morphology of Re(1121), 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 NH₃ (>0.5 L) at 300 K followed by annealing in ultra-high vacuum at 700 K or 900 K, the initially planar Re(1121) surface becomes (2 × 1) reconstructed or partially faceted, respectively. Upon annealing in 100 L NH₃ at 900 K, Re(1121) becomes fully faceted and covered by N. The fully faceted surface consists of two-sided ridges formed by (1342) and (3142) facets. The (2 × 1) reconstruction may serve as a precursor state for faceting of Re(1121). 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(1121) 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.

Original language	American English
Article number	024707
Journal	Journal of Chemical Physics
Volume	140
Issue number	2
DOIs	https://doi.org/10.1063/1.4861046
State	Published - Jan 14 2014

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Nitrogen-induced reconstruction and faceting of Re(11{\=2}1)",

abstract = "The surface morphology of Re(1121), 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 NH3 (>0.5 L) at 300 K followed by annealing in ultra-high vacuum at 700 K or 900 K, the initially planar Re(1121) surface becomes (2 × 1) reconstructed or partially faceted, respectively. Upon annealing in 100 L NH3 at 900 K, Re(1121) becomes fully faceted and covered by N. The fully faceted surface consists of two-sided ridges formed by (1342) and (3142) facets. The (2 × 1) reconstruction may serve as a precursor state for faceting of Re(1121). 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(1121) 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.",

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AU - Wang, Hao

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AU - Bartynski, Robert A.

AU - Kaghazchi, Payam

AU - Jacob, Timo

PY - 2014/1/14

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N2 - The surface morphology of Re(1121), 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 NH3 (>0.5 L) at 300 K followed by annealing in ultra-high vacuum at 700 K or 900 K, the initially planar Re(1121) surface becomes (2 × 1) reconstructed or partially faceted, respectively. Upon annealing in 100 L NH3 at 900 K, Re(1121) becomes fully faceted and covered by N. The fully faceted surface consists of two-sided ridges formed by (1342) and (3142) facets. The (2 × 1) reconstruction may serve as a precursor state for faceting of Re(1121). 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(1121) 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.

AB - The surface morphology of Re(1121), 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 NH3 (>0.5 L) at 300 K followed by annealing in ultra-high vacuum at 700 K or 900 K, the initially planar Re(1121) surface becomes (2 × 1) reconstructed or partially faceted, respectively. Upon annealing in 100 L NH3 at 900 K, Re(1121) becomes fully faceted and covered by N. The fully faceted surface consists of two-sided ridges formed by (1342) and (3142) facets. The (2 × 1) reconstruction may serve as a precursor state for faceting of Re(1121). 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(1121) 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.

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Nitrogen-induced reconstruction and faceting of Re(112̄1)

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