Title :
DFT Study of NH3 and NO Adsorption on Copper-Aluminate Catalysts
Author :
Zhao, Qingsen ; Liu, Yong ; Xiang, Jun ; Lushi Sun ; Su, Lushi ; Hu, Song
Author_Institution :
Mai Power Technol. Center, Suzhou Nucl. Power Res. Inst., Suzhou, China
Abstract :
The selective catalytic reduction (SCR) reaction belongs to the gas-solid multiphase reaction, and the adsorption of NH3 and NO play an important role in the reaction. The adsorption behaviors of NH3 and NO were studied with the diffuse reflectance infrared transform spectroscopy (DRIFTS) methods; these results showed that there were obvious adsorption phenomena of NH3 and NO on the catalysts. NH3 could be strongly adsorbed on the catalysts, resulting in coordinated NH3 and NH4 +. NO adsorption led to the formation of bridging bidentate nitrate, chelating bidentate nitrate, and chelating nitro. In this study, the interaction of NH3 and NO molecules with the Cu2+ present on the CuAl2O4(100) surface had been investigated by using a periodic density functional theory (DFT). The results showed that the adsorption of all the molecules on the Cu2+ site is energetically favourable, whereas NO bound was more stronger than that of NH3 with the adsorption site, and key information about the structural and energetic properties was also addressed.
Keywords :
adsorption; ammonia; catalysis; copper compounds; density functional theory; reduction (chemical); spectrochemical analysis; CuAl2O4; CuAl2O4(100) surface; DFT; DRIFTS; NH3; NO; bridging bidentate nitrate; chelating bidentate nitrate; chelating nitro; copper-aluminate catalysts; diffuse reflectance infrared transform spectroscopy; energetic properties; energetically favourable adsorption; gas-solid multiphase reaction; periodic density functional theory; selective catalytic reduction reaction; structural properties; Atomic layer deposition; Bonding; Combustion; Density functional theory; Infrared spectra; Nitrogen; Reflectivity; Spectroscopy; Surface cleaning; Thyristors;
Conference_Titel :
Power and Energy Engineering Conference (APPEEC), 2010 Asia-Pacific
Conference_Location :
Chengdu
Print_ISBN :
978-1-4244-4812-8
Electronic_ISBN :
978-1-4244-4813-5
DOI :
10.1109/APPEEC.2010.5449139