Environmental Catalysis over Zeolites

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

“…Because zeolites exchanged with certain TMIs (Cu I , Co II ) are efficient NO decomposition catalysts [ 97 , 98 ], there has been considerable interest directed toward understanding the electronic factors responsible for the activation of the N–O bond in adducts with zeolitic TMI sites. One way of addressing this problem is to use the NOCV method (natural orbitals for chemical valence, introduced in Section 4 ), which can identify and quantify the electron-flow channels accompanying metal–ligand bond formation.…”

“…Zeolites embedding transition metal ions are receiving considerable attention owing to their unique catalytic properties, notably in environmental catalysis [97][98][99]. However, in terms of computational modeling, the presence of TMI site in a material presents numerous challenges related to the variability of the metal oxidation states, the possible existence of multiple spin states, the significant interplay between electronic and geometric degrees of freedom, and the strong electron correlation effects affecting the electronic structure of the TMI (d electrons) and the metal-ligand interaction [100][101][102].…”

Recent advances in nanoelectrode architecture for photochemical hydrogen production

“…Extensive reviews can be found in literature on this topic. [1][2][3]5,6 To exemplify this architecture, carbon-doped TiO 2 (TiO 2Àx C x ) photoanodes have shown an order-of-magnitude enhancement in photocatalytic activity under visible light illumination. [7][8][9] Nitrogen doping was also effective in augmenting photoactivity under visible-light excitation.…”

Advantages of High-Siliceous Zeolites in the Reactivity and Stability of Diesel Oxidation Catalysts

“…Zeolites are widely used in various industrial applications due to their unique properties such as large specific surface area, well-defined pore structure and topology, good thermal stability, and tunable hydrophilicity/acidity. − In the field of environmental catalysis applications, the use of zeolites is common for the selective catalytic reduction (SCR) of NO x , catalytic decomposition of N 2 O, combustion of volatile organic compounds, and more recently, the passive adsorption of NO x during cold-start . Zeolites are promising supports for the DOC due to the advantages of their physicochemical properties.…”