Nitrile hydrogenation using heterogeneous catalysis is an important commercial process for the production of primary, secondary, and tertiary amines. We use periodic plane-wave DFT to study the hydrogenation of acetonitrile to primary, secondary, and tertiary amines on Pd and Co catalysts. The constructed minimum energy reaction pathways, including activation barriers, for acetonitrile reaction to higher amines are discussed. The construction of a microkinetic model from first principles for higher amine synthesis is presented. In addition, the microkinetic model simulations are discussed and compared to Pd- and Co-based catalyst experimental results for higher amine synthesis.<br/><br/>

Reaction mechanisms and microkinetic modeling of nitrile hydrogenation to higher amines on Pd(111) and Co(0001) surfaces

2019 Spring National Meeting

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