In:
ChemSusChem, Wiley, Vol. 16, No. 22 ( 2023-11-22)
Abstract:
The effect of the partial substitution of Mo with W in Co 3 Mo 3 N and Ni 2 Mo 3 N on ammonia synthesis activity and lattice nitrogen reactivity has been investigated. This is of interest as the coordination environment of lattice N is changed by this process. When tungsten was introduced into the metal nitrides by substitution of Mo atoms, the catalytic performance was observed to have decreased. As expected, Co 3 Mo 3 N was reduced to Co 6 Mo 6 N under a 3 : 1 ratio of H 2 /Ar. Co 3 Mo 2.6 W 0.4 N was also shown to lose a large percentage of lattice nitrogen under these conditions. The bulk lattice nitrogen in Ni 2 Mo 3 N and Ni 2 Mo 2.8 W 0.2 N was unreactive, demonstrating that substitution with tungsten does not have a significant effect on lattice N reactivity. Computational calculations reveal that the vacancy formation energy for Ni 2 Mo 3 N is more endothermic than Co 3 Mo 3 N. Furthermore, calculations suggest that the inclusion of W does not have a substantial impact on the surface N vacancy formation energy or the N 2 adsorption and activation at the vacancy site.
Type of Medium:
Online Resource
ISSN:
1864-5631
,
1864-564X
DOI:
10.1002/cssc.202300945
Language:
English
Publisher:
Wiley
Publication Date:
2023
detail.hit.zdb_id:
2411405-4
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