CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

N. U. Zhanpeisov; H. Nakatsuji; M. Hada; H. Nakai; M. Anpo

doi:10.1007/BF00810684

CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

N. U. Zhanpeisov, H. Nakatsuji, M. Hada, H. Nakai, M. Anpo

Research output: Contribution to journal › Article › peer-review

29 Citations (Scopus)

Abstract

Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H₈Si₃AlO₄Cu⁶⁺ with δ = O, 1. For δ = O the oxidation state of the Cu atom corresponds to 1 + in Cu⁺/zeolite, while for δ = 1 it is equal to 2+ in Cu²⁺/zeolite. It was found that only Cu⁺/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.

Original language	English
Pages (from-to)	173-176
Number of pages	4
Journal	Catalysis Letters
Volume	42
Issue number	3-4
DOIs	https://doi.org/10.1007/BF00810684
Publication status	Published - 1996 Dec
Externally published	Yes

Keywords

CO
Cu/zeolite
NO
ab initio quantum-chemical study

ASJC Scopus subject areas

Catalysis
Chemistry(all)

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10.1007/BF00810684

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title = "CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study",

abstract = "Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cu6+ with δ = O, 1. For δ = O the oxidation state of the Cu atom corresponds to 1 + in Cu+/zeolite, while for δ = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.",

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author = "Zhanpeisov, {N. U.} and H. Nakatsuji and M. Hada and H. Nakai and M. Anpo",

year = "1996",

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doi = "10.1007/BF00810684",

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T1 - CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

AU - Zhanpeisov, N. U.

AU - Nakatsuji, H.

AU - Hada, M.

AU - Nakai, H.

AU - Anpo, M.

PY - 1996/12

Y1 - 1996/12

N2 - Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cu6+ with δ = O, 1. For δ = O the oxidation state of the Cu atom corresponds to 1 + in Cu+/zeolite, while for δ = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.

AB - Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cu6+ with δ = O, 1. For δ = O the oxidation state of the Cu atom corresponds to 1 + in Cu+/zeolite, while for δ = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.

KW - CO

KW - Cu/zeolite

KW - NO

KW - ab initio quantum-chemical study

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CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

Abstract

Keywords

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