Structure-sensitivity of ethane hydrogenolysis over molybdenum carbides: A density functional theory study

Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

“…Due to their outstanding properties, transition metals carbides have attracted the attention of the catalysis community. , The elegant works of Boudart and co-workers have shown that metal carbide catalysts exhibit hydrogenation properties similar to those of expensive noble metals. , Among the transition metal carbides, molybdenum carbide has been one of the most studied in the last years with several applications as a catalyst in reactions including the hydrogenation of olefins − and aromatic hydrocarbons, − CO 2 transformation to methanol, , Fischer–Tropsch synthesis, thiophene decomposition, methane reforming, ethane hydrogenolysis, and the water–gas shift process. , Although Mo 2 C is active as a catalyst for the hydrogenation of CC bonds, − no systematic study has appeared examining the bonding interactions of ethylene on well-defined surfaces of this carbide; additionally, the catalytic potential of these catalysts for the hydrogenation of CC bonds has not been explored. Molybdenum carbides can adopt different structures depending on the carbon/metal ratio, and they can exhibit terminations of C and Mo atoms, leading to different bonding modes on these terminations.…”

Systematic Theoretical Study of Ethylene Adsorption on δ-MoC(001), TiC(001), and ZrC(001) Surfaces

“…11 Also, in the production of hydrogen through the water gas shift reaction, electrocatalysis or steam reforming, the TMCs have shown good catalytic potential. 12−14 Furthermore, the use of TMCs have been reported for ethane hydrogenolysis to form methane, 15 ethylene decomposition into C and H 2 , 16 and ethylene hydrogenation. 17,18 To optimize the activity of TMCs in the HYD of olefins, one needs a better understanding of how the carbides bind ethylene and similar compounds at a molecular level.…”

Crystal-phase control of molybdenum carbide nanobelts for dehydrogenation of benzyl alcohol

“…a-MoC 1Àx and b-Mo 2 C are the most common phases; the former is a metastable phase with a facecentered cubic structure, while the latter is thermodynamically stable and has a hexagonal close-packed structure. 6 Among the proposed synthetic strategies, 1b,7 reduction and carburization of MoO 3 by hydrocarbon-hydrogen mixtures at high temperatures, with the advantages of generating a pure crystal phase and avoiding coke contamination, is the most popular and efficient route to prepare molybdenum carbides; control of the crystalline phase is typically achieved by mediating the gas composition of the reducing and carburizing agent. 7a,8 But control of the size and shape has been less explored, the obtained molybdenum carbides usually exhibited irregular shapes and random size distribution ranging from few nanometers to several hundred nanometers.…”

“…15 Both experimental studies and theoretical calculations have indicated that the arrangement of molybdenum and carbon atoms staggered on the facet dominantly exposed by the b-phase; the molybdenum atoms on the outermost and the atoms closely next to them are likely to be exposed. 6,15 For the a-phase, however, the second layer of molybdenum atoms on the dominantly exposed plane lie directly beneath the carbon atoms and thus they are inaccessible to the reactant. 6,15 Fig.…”

“…6,15 For the a-phase, however, the second layer of molybdenum atoms on the dominantly exposed plane lie directly beneath the carbon atoms and thus they are inaccessible to the reactant. 6,15 Fig. 3a shows the XPS profiles of Mo 3d in the b-Mo 2 C and a-MoC 1Àx nanobelts.…”