Direct n-octanol amination by ammonia on supported Ni and Pd catalysts: activity is enhanced by "spectator" ammonia adsorbates. Issue 2 (21st December 2017)

• Record Type: Journal Article
• Authors: Dumon, Alexandre S.; Wang, Tao; Ibañez, Javier; Tomer, Ajay; Yan, Zhen; Wischert, Raphael; Sautet, Philippe; Pera-Titus, Marc; Michel, Carine
• Is Part Of: Catalysis science & technology. Volume 8:Issue 2(2018)
• Page Start: 611
• Page End: 621
• Publication Date: 2017-12-21
• Subjects: Catalysis -- Periodicals; 541.395
• DOI: 10.1039/c7cy02208e
• Languages: English
• ISSNs: 2044-4753

Abstract

Abstract : DFT calculations highlight the role of co-adsorbed ammonia in catalytic activity in the amination of alcohols by ammonia. Abstract : The direct amination of alcohols by ammonia is a promising sustainable route to primary amines. The development of novel heterogeneous catalysts calls for a better understanding of this reaction. Through a combination of well-designed catalytic tests and periodic DFT computations, we provide here a deeper understanding of the factors determining the activity of Ni and Pd catalysts. In particular, we demonstrate that a proper assessment of the relative activity requires the inclusion of a spectator species, namely ammonia, which modifies the rate limiting intermediate and transition state and thus affects the overall predicted activity. This better understanding paves the road for a rational improvement of metal-based catalysts.