Experimental and theoretical characterization of the structure of defects at the pyrite FeS2(100) surface -: art. no. 195404

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 FeS2(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.