Nitrogen Reduction to Ammonia on a Fe16 Nanocluster: A Computational Study of Catalysis
Gennady L. Gutsev,
Katharine M. Tibbetts,
Lavrenty G. Gutsev
et al.
Abstract:The sequence of elementary steps leading to reductive ammonia formation from N 2 and H 2 catalyzed by a Fe 16 cluster is studied using generalized gradient approximation density functional theory and an all-electron basis set of triple-ζ quality. The computational methods are validated by comparison to experimental data such as binding energies where possible. First, the associative and dissociative attachment of N 2 to Fe 16 is considered, followed by exploration of the pathways leading to distal (Fe 16 −N−NH… Show more
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