CO Adsorption on Molybdenum Nitride's γ-Mo2N(100) Surface: Formation of NCO Species? A Density Functional Study

摘要: To gain insight into the electronic surface properties of γ-Mo2N(100) and CO chemisorption, density functional calculations have been undertaken on periodic models using generalized gradient approximation for exchange-correlation functional. Structure relaxation has performed different depending stoichiometry (Mo/N ratio, mimicking nitridation effect) or composition (O adatom, passivation effect). The reaction + X2(g) → γ-Mo2N(100)−X, with X = N O, is calculated to be exothermic. This suggests that stoichiometric (100) surfaces containing 4-fold vacancy sites are unstable respect dissociative adsorption N2 O2 molecules. chemisorption associated vibrational frequencies determined Mo2N(100)−X/CO surfaces. On a surface, μ4-bonding mode localized potential energy same binding as one...