Title: Remarkably strong chemisorption of nitric oxide on insulating oxide films promoted by hybrid structure,
Abstract: The remarkably strong chemical adsorption behaviors of nitric oxide on
magnesia (001) film deposited on metal substrate have been investigated by
employing periodic density functional calculations with Van der Waals
corrections. The molybdenum supported magnesia (001) show significantly
enhanced adsorption properties and the nitric oxide is chemisorbed strongly and
preferably trapped in flat adsorption configuration on metal supported oxide
film, due to the substantially large adsorption energies and transformation
barriers. The analysis of Bader charges, projected density of states,
differential charge densities, electron localization function, highest occupied
orbital and particular orbital with largest Mg-NO-Mg bonding coefficients, are
applied to reveal the electronic adsorption properties and characteristics of
bonding between nitric oxide and surface as well as the bonding within the
hybrid structure. The strong chemical binding of nitric oxide on magnesia
deposited on molybdenum slab offers new opportunities for toxic gas detection
and treatment. We anticipate that hybrid structure promoted remarkable chemical
adsorption of nitric oxide on magnesia in this study will provide versatile
strategy for enhancing chemical reactivity and properties of insulating oxide.