Investigation on NOx adsorption in [M′]-MAPO-5 (M=Si, Ti; M′=Ag, Cu) by density functional theory calculation

• Published in: Applied surface science Vol. 265; pp. 274 - 280
• Main Authors: Liu, Jiexiang, Zhang, Xiaoguang
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15.01.2013; Elsevier
• Subjects: Adsorption; Aluminophosphate molecular sieve; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Copper; Density functional theory; Density functional theory (DFT); Density functional theory, local density approximation; Electron states; Exact sciences and technology; Mathematical models; Methods of electronic structure calculations; Nitrogen dioxide; Nitrogen oxide; Nitrous oxides; Physics; Silver; Solid surfaces and solid-solid interfaces; Surface chemistry; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Titanium; Nitrogen oxide; Silver; Adsorption; Aluminophosphate molecular sieve; Copper; Density functional theory (DFT); Transition elements; Density functional method; Silicon; Molecular sieves; Aluminophosphates

▸ [M′]-MAPO-5 (M=Si, Ti; M′=Ag, Cu) has good resistance capability to H2O and SO2. ▸ Adsorption strength follows the decreasing order of NO2>NO>N2O. ▸ [Cu]-MAPO-5 is more effective for the activation of NOx than [Ag]-MAPO-5. ▸ [M′]-MAPO-5 has a stronger adsorption for NO, NO2, SO2and O2 than [...