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Rational design of selective metal catalysts for alcohol amination with ammonia
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Rational design of selective metal catalysts for alcohol amination with ammonia
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Journal Article
Rational design of selective metal catalysts for alcohol amination with ammonia
2019
Overview
The lack of selectivity for the direct amination of alcohols with ammonia (a modern and clean route for the synthesis of primary amines) is an unsolved problem. Here, we combine first-principles calculations, scaling relations, kinetic simulations and catalysis experiments to determine the key factors that govern the activity and selectivity of metal catalysts for this reaction. We show that the loss of selectivity towards primary amines is linked to a surface-mediated C–N bond coupling between two N-containing intermediates: CH
3
NH and CH
2
NH. The barrier for this step is low enough to compete with the main surface hydrogenation reactions and it can be used as a descriptor for selectivity. The activity and selectivity maps (using the C and O adsorption energies as descriptors) were combined for the computational screening of 348 dilute bimetallic catalysts. Among the best theoretical candidates, Co
98.5
Ag
1.5
and Co
98.5
Ru
1.5
(5 wt% Co) were identified experimentally to be the most promising catalysts.
The direct amination of alcohols with ammonia is a modern and clean route for the synthesis of amines. This joint theoretical and experimental study reveals the key factors governing the activity and selectivity to primary amines on metals, which are then used for the rational design of bimetallic catalysts.
