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Journal Article

NO2 Interactions with MoO3 and CuO at Atmospherically Relevant Pressures


Bluhm,  Hendrik
Advanced Light Source, Lawrence Berkeley National Laboratory;
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

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Karagoz, B., Tsyshevsky, R., Trotochaud, L., Yu, Y., Karslıoğlu, O., Blum, M., et al. (2021). NO2 Interactions with MoO3 and CuO at Atmospherically Relevant Pressures. The Journal of Physical Chemistry C, 125(30), 16489-16497. doi:10.1021/acs.jpcc.1c02517.

Cite as: https://hdl.handle.net/21.11116/0000-0008-FD16-3
NOx concentrations in some geographic regions are harmful to human health. Gas filters to trap NOx and other toxic chemicals contain metal oxides, including MoO3 and CuO. These materials are also being investigated for NOx gas sensors. In a step to understand the fundamental adsorption mechanism in sensors and the effect on binding site availability in gas filters, ambient-pressure X-ray photoelectron spectroscopy (APXPS) was used to study the interaction of NO2 with polycrystalline MoO3 and CuO surfaces under pressures up to 0.01 Torr (14 parts per million volume (ppmv)). Density functional theory-based computational modeling was performed to reveal the mechanisms of NO2 interactions with the MoO3(010) and CuO(111) surfaces to aid interpretation of the experimental results. With pressure dependence, NO2 interacts with reduced Mo5+ atoms generated by oxygen vacancies and abstracts hydrogen atoms from hydroxyl groups on MoO3 without accumulating N-containing species on the surface; vacancy-induced electronic states in the band gap are also removed, hinting toward an increase in the resistivity of the material. N-containing species begin accumulating on the CuO surface at atmospherically relevant pressures of 140 ppbv. NO2 only decomposes at oxygen vacancy sites of CuO. The nitrogen species leave the CuO surface upon evacuation, highlighting the importance of in situ surface characterization when studying gas sensing and adsorption mechanisms. These results imply that NO2 removes hydroxyl and Ovac binding sties on these materials when used in gas filtration and sensing applications. Furthermore, the results show the key role of Ovac sites in the gas sensing mechanism of MoO3 and highlight the potential of APXPS for further studies of gas sensors.