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Influence of Sodium Loading on CO Adsorption over Faujasite Zeolite Supported Gold Monomers: a Density Functional Study

Influence of Sodium Loading on CO Adsorption over Faujasite Zeolite Supported Gold Monomers: a... The interaction of carbon monoxide with the gold monomer in two oxidation states 0 and +1 both in the gas phase and on an NaY zeolite support is studied using density functional theory (DFT).Three structures of the zeolite having different Na ion loading are considered.CO vibrational frequency shows a blue shift on going from the oxidation state 0 to +1.The CO binding energy values of 1.19 and 1.21 eV for the oxidation state 0 are higher than the corresponding values in the oxidation state +1.This is irrespective of the number of Na ions present in the cluster. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Review of Applied Physics Science and Engineering Publishing Company

Influence of Sodium Loading on CO Adsorption over Faujasite Zeolite Supported Gold Monomers: a Density Functional Study

Review of Applied Physics , Volume 2 (2) – Jun 1, 2013

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Publisher
Science and Engineering Publishing Company
Copyright
Science and Engineering Publishing Company
ISSN
2327-1604
eISSN
2327-1612

Abstract

The interaction of carbon monoxide with the gold monomer in two oxidation states 0 and +1 both in the gas phase and on an NaY zeolite support is studied using density functional theory (DFT).Three structures of the zeolite having different Na ion loading are considered.CO vibrational frequency shows a blue shift on going from the oxidation state 0 to +1.The CO binding energy values of 1.19 and 1.21 eV for the oxidation state 0 are higher than the corresponding values in the oxidation state +1.This is irrespective of the number of Na ions present in the cluster.

Journal

Review of Applied PhysicsScience and Engineering Publishing Company

Published: Jun 1, 2013

Keywords: NaY Zeolite; Gold Monomer; CO Adsorption; Density Functional Theory

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