Active Role of the Support in NOx Storage and Reduction Systems

Date

2015-06-22

Author

Tek, Mustafa
Toffoli, Daniele
Toffoli, Hande

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https://hdl.handle.net/11511/85080

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Active role of the support in NOx storage and reductioncatalytic systems Tek, Mustafa; Toffoli, Hande; Toffoli, Daniele (2015-11-15) We present first-principles density functional theory calculations of the adsorption properties of NO2 and SO2 on isolated (BaO)(n) (n = 1, 2, 4, 6, 8, 9) clusters as well as on small BaO clusters ((BaO)(n) with n = 1, 2, 4) supported on the anatase TiO2(001) surface. The TiO2 support influences binding indirectly by enhancing the electron donation from the BaO clusters to both chemisorbed NO2 and the support. This support-mediated increase in stability is not observed for SO2. We describe in detail and hig...
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Citation Formats

M. Tek, D. Toffoli, and H. Toffoli, “Active Role of the Support in NOx Storage and Reduction Systems,” 2015, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/85080.