Abstract
We review our understanding of the NO 2 interaction with BaO. The presented picture has evolved from calculations using the density functional theory, reactor measurements and vibrational spectroscopy of surface species during NO 2 storage on a BaO/Al 2O 3 catalyst and BaO powder. The DFT calculations predict nitrite formation on the BaO(1 0 0) surface upon NO 2 adsorption. A particular stable adsorption configuration is a nitrate–nitrite pair geometry, with the nitrate bonded to a barium cation and the nitrite involving a surface oxygen anion. This configuration is supported by vibrational spectroscopy. Only nitrite formation is observed for NO 2 exposure to BaO powder at low temperatures, whereas signatures at ∼250 °C reveal the formation of surface nitrates. Continuous NO 2 adsorption at this temperature results in surface Ba(NO 3) 2, as well as bulk Ba(NO 3) 2, formation.
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