Weak hydrogen bonding can initiate alkane C-H bond activation in acidic zeolites

Article Abstract:

A demonstration that isobutane primary C-H bond activation occurs through direct protium exchange with the zeolite surface through a weakly hydrogen-bonded complex is conducted using ab initio calculations at the Hartree-Fock self-consistent field/single determinant (SCF) and configuration interaction multi-determinant (CI) expansion levels. Results reveal that weak C-H to O hydrogen bonding leads to complexes at the zeolite acid site that could facilitate C-H bond activation.

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The catalytic chemistry of HCN + NO2 over Na- and Ba-Y,FAU: An in situ FTIR and TPD/TPR study

Article Abstract:

A study uses in situ FTIR and TPD/TPR spectroscopies to investigate the adsorption of HCN and the reaction of HCN with NO2 over Na-, and Ba-Y,FAU zeolite catalysts. Results indicate that initial step in the HCN + NO2 reaction over these catalysts is the hydrogen abstraction from HCN, and the formation of ionic CN(super --1) and NC (super --1) species.

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The effect of water on the adsorption of NO2 in Na- and Ba-Y, FAU zeolites: a combined FTIR and TPD investigation

Article Abstract:

The adsorption of NO2 was investigated and compared on Na- and Ba-Y, FAU zeolites in the presence as well as absence of the adsorbed water using FTIR and TPD techniques. The same ionic Nox species formed by the disproportionation on NO2 were observed to form on both materials under dry conditions at room temperature.

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