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(7 citation statements)

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“…The formation of Nb n N m N 2 + , i.e. the complete dehydrogenation of two NH 3 observed for (n,m) = (3,2), (3,3), (4,3), (4,4), and (5,5). The other product ion, Nb n N m−2 (NH) 2 + , which is seen only for (n,m) = (6,5) in Fig.…”

confidence: 77%

“…The formation of Nb n N m N 2 + , i.e. the complete dehydrogenation of two NH 3 observed for (n,m) = (3,2), (3,3), (4,3), (4,4), and (5,5). The other product ion, Nb n N m−2 (NH) 2 + , which is seen only for (n,m) = (6,5) in Fig.…”

confidence: 77%

“…Among them, vanadium nitride, which is an interstitial compound, has been shown to be an active catalyst for synthesis and decomposition of ammonia [2][3][4][5]. For instance, Choi et al studied vanadium nitride particles with the diameters of ∼100 nm and revealed that the smaller particle has the lower activation energy in the ammonia decomposition [5].…”

confidence: 98%

“…In both cases, the calculations were performed using the geometry of the corresponding state obtained from the calculations with the TPSS functional, although the precise geometry of a given state is rather independent of the exact choice (with the exception of the M06L functional, which tends to afford rather shorter V-V bonds). The 4 A 2 and 6 A 1 states were described using a CAS (7,9) active space, where the nine orbitals include the 4e, 9a 1 and 12t 2 orbitals in Figure 2, and also the three additional orbitals of the 4t 1 set that are derived from the tangential d xy /d x 2 −y 2 set. The natural orbitals (the orbitals that diagonalise the one-particle density matrix [37,38]) and their occupation numbers are shown in Figure 3 (the orbitals shown are for the 4 A 2 state, but the iso-surface plots are almost indistinguishable from those for the 6 A 1 alternative).…”

confidence: 99%

“…Small clusters of transition metal nitrides, M x N y , represent the simplest models for the active sites in the bulk nitrides that have an important role in heterogeneous catalysis [1][2][3]. Amongst these, vanadium nitride is a particularly important example, and catalytic applications of both the bulk material and thin films have been reported [4][5][6][7]. Metal-metal bonding remains very strong in bulk VN, to the extent that it is an extremely good conductor [8], and the solid also features a high concentration of nitrogen vacancies, giving a range of stoichiometries VN x , where x ≤ 1 [9,10].…”

confidence: 99%