Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/74771
Title: Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2-into-NH3
Authors: Azofra Mesa, Luis Miguel 
Morlanés, Natalia
Poater, Albert
Samantaray, Manoja K.
Vidjayacoumar, Balamurugan
Albahily, Khalid
Cavallo, Luigi
Basset, Jean-Marie
UNESCO Clasification: 221001 Catálisis
Issue Date: 2018
Journal: Angewandte Chemie - International Edition 
Abstract: Very stable in operando and low-loaded atomic molybdenum on solid-support materials have been prepared and tested to be catalytically active for N2 -into-NH3 hydrogenation. Ammonia synthesis is reported at atmospheric pressure and 4008C with NH3 rates of approximately 1.3 X 103 mmolh @1 gMo @1 using a well-defined Mo-hydride grafted on silica (SiO2-700). DFT modelling on the reaction mechanism suggests that N2 spontaneously binds on monopodal [(/Si@O-)MoH3 ]. Based on calculations, the fourth hydrogenation step involving the release of the first NH3 molecule represents the rate-limiting step of the whole reaction. The inclusion of cobalt co-catalyst and an alkali caesium additive impregnated on a mesoporous SBA-15 support increases the formation of NH3 with rates of circa 3.5 X 103 mmolh @1 gMo @1 under similar operating conditions and maximum yield of 29 X 103 mmolh @1 gMo @1 when the pressure is increased to 30 atm.
URI: http://hdl.handle.net/10553/74771
ISSN: 1433-7851
DOI: 10.1002/anie.201810409
Source: Angewandte Chemie - International Edition [ISSN 1433-7851], v. 130, p. 16038 –16042
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