Ab initio simulation of H2S adsorption on the (100) surface of pyrite

András Stirling, Marco Bernasconi, Michele Parrinello

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Abstract

A study was conducted on the adsorption of H2S on the perfect (100) pyrite surface by density functional theory. The structural, energetic, and electronic properties of H2S adsorption at molecular and dissociative states for different coverages. Comparison was made with the adsorption properties of water, calculated within the same framework as in the previous work.

Original languageEnglish
Pages (from-to)4934-4939
Number of pages6
JournalJournal of Chemical Physics
Volume119
Issue number9
DOIs
Publication statusPublished - Sep 1 2003

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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