Thermal hydrogen-atom transfer from methane: A mechanistic exercise

Adsorption and dehydrogenation of ammonia on vanadium and niobium nitride cluster cations

“…Gas-phase metal atoms, clusters, and their compounds are considered to be good models for the reactive sites in heterogeneous catalysts [7][8][9][10][11][12][13][14][15][16][17], and particularly the reactions of transition metal nitride clusters [15][16][17] have attracted increasing interest in recent years because of their specific reactivity. The studies of adsorption and reactions of ammonia on metal nitride clusters are therefore useful to understand the nature of the ammonia synthesis and decomposition on metal nitride catalysts.…”

Hidden radical reactivity of the [FeO]2+ group in the H-abstraction from methane: DFT and CASPT2 supported mechanism by the example of model iron (hydro)oxide species

“…Oxyl route accepting oxygen center, while its electron goes to metal via a different route of the same complex (see Schwarz' work 27 and references therein).…”

Striking Doping Effects on Thermal Methane Activation Mediated by the Heteronuclear Metal Oxides [XAlO4].+ (X=V, Nb, and Ta)

“…[1][2][3][4][5][6] Tremendous progress has been made to uncover the elementary steps as well as the mechanismsa ssociated with these transformations in the past decades. [7][8][9][10][11][12] Metal oxides, capable of bringing about activation of methane under thermal conditions in the gas phase, [12][13][14][15][16] have served as prototypical systemst op robe the active sites in heterogeneous catalysis, the so-called "aristocratic atoms". [17,18] Aluminum oxides are of particular interest because g-Al 2 O 3 is broadly used as ac atalysto rs erves as ac atalyst support in numerous industrial chemicalt ransformations.…”