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

School of Advanced Science and Engineering

Research output: Contribution to journal › Article

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

Fingerprint

Keywords

CO
Cu/zeolite
NO
ab initio quantum-chemical study

ASJC Scopus subject areas

Catalysis
Chemistry(all)

Cite this

Zhanpeisov, N. U., Nakatsuji, H., Hada, M., Nakai, H., & Anpo, M. (1996). CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study. Catalysis Letters, 42(3-4), 173-176. https://doi.org/10.1007/BF00810684

@article{70c0f708a2e74a36919f056e79ffc492,

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.",

keywords = "CO, Cu/zeolite, NO, ab initio quantum-chemical study",

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

year = "1996",

month = dec

doi = "10.1007/BF00810684",

language = "English",

volume = "42",

pages = "173--176",

journal = "Catalysis Letters",

issn = "1011-372X",

publisher = "Springer Netherlands",

number = "3-4",

}

TY - JOUR

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

UR - http://www.scopus.com/inward/record.url?scp=0001287511&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001287511&partnerID=8YFLogxK

U2 - 10.1007/BF00810684

DO - 10.1007/BF00810684

M3 - Article

AN - SCOPUS:0001287511

VL - 42

SP - 173

EP - 176

JO - Catalysis Letters

JF - Catalysis Letters

SN - 1011-372X

IS - 3-4

ER -

Access to Document

10.1007/BF00810684