The role of AgOAl entities in adsorption of NCO species and reduction of NOx
نویسندگان
چکیده
In order to investigate the selective catalytic reduction of NOx by hydrocarbons, Ag/Al2O3 models were constructed by means of density functional theory (DFT) and experimental results. The geometrical structures and vibrational frequencies obtained at B3LYP levels of DFT were compared with the corresponding experimental results. EXAFS results suggest silver ion species were predominant on the Al2O3 surface. Two forms of interaction between Ag and the Al2O3 support can be deduced, namely Ag O Alocta (octahedral, AlO6) and Ag O Altetra (tetrahedral, AlO4). The Ag O Alocta interaction is energetically favorable, which can be corroborated by both NMR results and DFT calculation. However, vital NCO intermedi-
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