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Title: Experimental and theoretical characterization of the structure of defects at the pyrite FeS{sub 2}(100) surface

Abstract

Defect-free pyrite (100) surfaces were generated and a controlled manipulation of sulfur defect density at these surfaces was performed. Sulfur species of different coordination environments at the surface were probed by S 2p photoemission in combination with theoretical modeling of S 2p core-level shifts. A strict structural assignment of S 2p peaks at the FeS{sub 2}(100) surface in the low defect density regime was achieved. Based on our results, a defect that is related to a surface sulfur vacancy is confirmed to provide the active site for the rapid initial oxidation of pyrite.

Authors:
 [1];  [2];  [2]; ; ;  [1];  [3]; ;  [4];  [3];  [2];  [1];  [2]
  1. FYSIKUM, Stockholm University, SCFAB, S-10691 Stockholm (Sweden)
  2. (United States)
  3. Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States)
  4. Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305-2115 (United States)
Publication Date:
OSTI Identifier:
20662191
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 70; Journal Issue: 19; Other Information: DOI: 10.1103/PhysRevB.70.195404; (c) 2004 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DEFECTS; IRON SULFIDES; OXIDATION; PHOTOELECTRON SPECTROSCOPY; PHOTOEMISSION; PYRITE; SIMULATION; SURFACES; VACANCIES

Citation Formats

Andersson, K., Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305-2115, Nyberg, M., Nordlund, D., Pettersson, L.G.M., Ogasawara, H., Kendelewicz, T., Doyle, C.S., Brown, G.E. Jr., Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305-2115, Nilsson, A., and Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025. Experimental and theoretical characterization of the structure of defects at the pyrite FeS{sub 2}(100) surface. United States: N. p., 2004. Web. doi:10.1103/PhysRevB.70.195404.
Andersson, K., Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305-2115, Nyberg, M., Nordlund, D., Pettersson, L.G.M., Ogasawara, H., Kendelewicz, T., Doyle, C.S., Brown, G.E. Jr., Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305-2115, Nilsson, A., & Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025. Experimental and theoretical characterization of the structure of defects at the pyrite FeS{sub 2}(100) surface. United States. doi:10.1103/PhysRevB.70.195404.
Andersson, K., Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305-2115, Nyberg, M., Nordlund, D., Pettersson, L.G.M., Ogasawara, H., Kendelewicz, T., Doyle, C.S., Brown, G.E. Jr., Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305-2115, Nilsson, A., and Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025. Mon . "Experimental and theoretical characterization of the structure of defects at the pyrite FeS{sub 2}(100) surface". United States. doi:10.1103/PhysRevB.70.195404.
@article{osti_20662191,
title = {Experimental and theoretical characterization of the structure of defects at the pyrite FeS{sub 2}(100) surface},
author = {Andersson, K. and Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 and Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305-2115 and Nyberg, M. and Nordlund, D. and Pettersson, L.G.M. and Ogasawara, H. and Kendelewicz, T. and Doyle, C.S. and Brown, G.E. Jr. and Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305-2115 and Nilsson, A. and Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025},
abstractNote = {Defect-free pyrite (100) surfaces were generated and a controlled manipulation of sulfur defect density at these surfaces was performed. Sulfur species of different coordination environments at the surface were probed by S 2p photoemission in combination with theoretical modeling of S 2p core-level shifts. A strict structural assignment of S 2p peaks at the FeS{sub 2}(100) surface in the low defect density regime was achieved. Based on our results, a defect that is related to a surface sulfur vacancy is confirmed to provide the active site for the rapid initial oxidation of pyrite.},
doi = {10.1103/PhysRevB.70.195404},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 19,
volume = 70,
place = {United States},
year = {2004},
month = {11}
}