Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study

Article Abstract:

Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu(super +) sites in FER. Upon the interaction with CO the Cu(super +) ion reduces its coordination with the zeolite framework staying coordinated to only two framework oxygen atoms of the single AlO4 tetrahedron.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Zeolites, Quantum theory, Quantum mechanics

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DFT investigation of CO adsorption on Pt(211) and Pt(311) surfaces from low to high coverage

Article Abstract:

A study on adsorption of CO on Pt(211) and Pt(311) surfaces was performed using the density functional theory (DFT) method with full geometric optimization. The results interpreted that the reflection adsorption infrared (RAIR) spectra of Brown and co-workers very well from low to high coverage.

Science & research, Research, Adsorption

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Adsorption and vibrational spectroscopy of CO on mordenite: Ab initio density-functional study

Article Abstract:

A periodic density-functional investigation of the adsorption and the vibrational spectroscopy of CO in mordenite are presented. The results obtained highlight a pronounced sensitivity of the strength of the hydrogen bond between the acidic hydroxyl groups and the adsorbed molecule.

Gases, Gas adsorption, Molecular spectroscopy, Properties

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