High temperature ammonia synthesis using mono-substituted polyoxotungstates Jake Thompson , Rebeca González-Cabaleiro, Laia Vilà-Nadal University of Glasgow, UK q− coordinating at least one transition-metal cation, see Figure 1. 1 The catalytic behaviours of these polyoxotungstates can be fine-tuned by changing the composition and metal- framework. Nitrides have emerged as a promising class of heterogeneous ammonia catalysts, where activity comparable, or even exceeding, conventional classes of catalyst. 2 In this current work, Density Functional Theory (DFT) computations were employed to rationalize the structure–activity relationships of a series of POM-nitride, [XW 11 M(N)O 39 ] q− , species. References 1. V. Izarova, M. T. Pope, and U. Kortz, Angew. Chem. Int ., 2012, 51 , 9492 – 9510. 2. D. Zeinalipour-Yazdi,J. S. J. Hargreaves,S. Laassiri and,C. R. A. Catlow, Phys. Chem. Chem. Phys. , 2018, 20 , 21803-21808. Transition-metal-substituted polyoxotungstates, [XW 11 M(L)O 39 ] comprised of a pentadentate ligand, e.g. [XW 11 O 39 ] q− (X = e.g. P(V), Si(IV),L = H 2 O, DMSO, etc.) are
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