2 items with the tag “computational chemistry

  • Surface Chemistry of Iron-Sulfur Minerals
    NAI 2011 Montana State University Annual Report

    The exposure of pyrite surfaces to energetic particle beams creates an activated surface that is capable of facilitating the reduction of nitrogen molecules to ammonia. Experimental results and complementary theoretical calculations indicates that the exposure of pyrite surfaces creates anomalously reduced iron atoms. The chemical state of the surface iron atoms is somewhat similar to iron in the active center of several key enzymes. The triple bond in dinitrogen sorbed onto these reduced surface iron atoms weakens, which is a key step in the conversion to ammonia, a key reagent in the formation of amino acids on the prebiotic Earth

    ROADMAP OBJECTIVES: 3.1 3.2 3.3 7.1 7.2
  • Surface Chemistry of Iron-Sulfur Minerals
    NAI 2012 Montana State University Annual Report

    The exposure of pyrite surfaces to energetic particle beams creates an activated surface that is capable of facilitating the reduction of nitrogen molecules to ammonia. Experimental results and complementary theoretical calculations indicates that the exposure of pyrite surfaces creates anomalously reduced iron atoms. The chemical state of the surface iron atoms is somewhat similar to iron in the active center of several key enzymes. The triple bond in dinitrogen sorbed onto these reduced surface iron atoms weakens, which is a key step in the conversion to ammonia, a key reagent in the formation of amino acids on the prebiotic Earth

    ROADMAP OBJECTIVES: 3.1 3.2 3.3 7.1 7.2