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- W1569264595 abstract "Publisher Summary This chapter presents the study of the influence of the microscopic environment of the cationic site in ZSM-5 as well as the long-range effects on the carbon monoxide (CO) stretching frequency and on its binding energy by using a density functional theory (DFT)-based methodology. The choice of the aluminum (Al) site does not affect significantly the calculated shifts, whereas the binding energies display more variations. The calculated frequency shifts agree with experiment within few cm -l ." @default.
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- W1569264595 date "2001-01-01" @default.
- W1569264595 modified "2023-09-27" @default.
- W1569264595 title "15-P-24 - Theoretical prediction of IR spectra of guest molecules in zeolites: the stretching frequency of CO adsorbed at various cationic sites in ZSM-5" @default.
- W1569264595 doi "https://doi.org/10.1016/s0167-2991(01)81563-9" @default.
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