Structure and Reactivity of Metal Ion Species in High‐Silica Zeolites.

Abstract

Inorganic chemistry Z 0100Structure and Reactivity of Metal Ion Species in High-Silica Zeolites. -(ZHIDOMIROV, G. M.; SHUBIN, A. A.; VAN SANTEN, R. A.; Comp. Model.

Characterization of extraframework Zn2+ cationic sites in silicalite-2: a computational study

“…Knowing the location, coordination, and energetic stabilities of various cationic centers in a zeolite catalyst is inevitable for understanding of the catalytic potential of these materials [2,4] and also to enable more systematic search for new zeolitic sorbents and catalysts [5]. During this endeavor, the computational and theoretical studies may be considered as useful complements to the experimental programs [6].…”

“…Transition metal ion catalysts on zeolitic supports offer high activity for a wide range of reactions such as pollutants abatement, selective oxidation, and dehydrogenation [1][2][3][4]. Knowing the location, coordination, and energetic stabilities of various cationic centers in a zeolite catalyst is inevitable for understanding of the catalytic potential of these materials [2,4] and also to enable more systematic search for new zeolitic sorbents and catalysts [5].…”

“…Zn-exchanged zeolites are known to be efficient catalysts for the dehydrogenation and aromatization of alkanes [4,[7][8][9][10][11][12][13], or hydroamination and hydration of acetylene [10]. Several theoretical studies have addressed the nature and performance of zinc-zeolite complexes in adsorptive activation of alkanes [4,[7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23].…”

“…An excellent review [4] has addressed the structure and reactivity of metal ions in high-silica zeolites. Nonetheless, very little attention has been paid to the role of Zn species in all-silica frameworks and zeolites such as silicalite-2 as a catalyst support.…”

“…Several theoretical studies have addressed the nature and performance of zinc-zeolite complexes in adsorptive activation of alkanes [4,[7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23]. Zn-exchanged catalysts have also been subject to many experimental studies for adsorption and conversion of ethane [24][25][26][27], methylesters [28], hydrogen [29,30], propane [29], methane [26,31], hydrocarbon mixtures [32], phenol [33], and benzene [34].…”