Surface chemistry of alkyl and perfluoro ethers: A FTIR and ab initio study of adsorption and decomposition of CF3OCF3 on an Al2O3 surface

Ping Li; L. M. Ng; Jim Liang

doi:10.1016/S0039-6028(97)00037-X

Surface chemistry of alkyl and perfluoro ethers: A FTIR and ab initio study of adsorption and decomposition of CF₃OCF₃ on an Al₂O₃ surface

Ping Li, L. M. Ng, Jim Liang

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

11 Scopus citations

Abstract

The adsorption and thermal decomposition of perfluorodimethyl ether, (CF₃)₂O. on a high-surface-area Al₂O₃ surface was investigated by FTIR under both vacuum and pressure conditions. IR spectra in the 4000-1050 cm ¹ range were collected and the spectral assignments were assisted by quantum chemical ab initio calculations. The spectral evidence indicated that (CF₃)₂O decomposed to form adsorbed fluoroformate, FCOO (ads). Increases of temperature (up to 525 K) caused the FCOO (ads) to convert to hydrogen formate, HCOO (ads). Surface hydroxyl groups participated in the decomposition (CF₃)₂O and the conversion of FCOO (ads) to HCOO (ads). A decomposition mechanism is proposed.

Original language	English
Pages (from-to)	530-539
Number of pages	10
Journal	Surface Science
Volume	380
Issue number	2-3
DOIs	https://doi.org/10.1016/S0039-6028(97)00037-X
State	Published - 15 May 1997
Externally published	Yes

Keywords

Ab initio quantum chemical methods and calculations
Aluminum oxide
Catalysis
Fluorinated ethers
Fluoroformate
Infrared adsorption spectroscopy
Polycrystalline surfaces
Surface chemical reaction

Access to Document

10.1016/S0039-6028(97)00037-X

Cite this

@article{a96c5fff9a264838aae49d1145348a4b,

title = "Surface chemistry of alkyl and perfluoro ethers: A FTIR and ab initio study of adsorption and decomposition of CF3OCF3 on an Al2O3 surface",

abstract = "The adsorption and thermal decomposition of perfluorodimethyl ether, (CF3)2O. on a high-surface-area Al2O3 surface was investigated by FTIR under both vacuum and pressure conditions. IR spectra in the 4000-1050 cm 1 range were collected and the spectral assignments were assisted by quantum chemical ab initio calculations. The spectral evidence indicated that (CF3)2O decomposed to form adsorbed fluoroformate, FCOO (ads). Increases of temperature (up to 525 K) caused the FCOO (ads) to convert to hydrogen formate, HCOO (ads). Surface hydroxyl groups participated in the decomposition (CF3)2O and the conversion of FCOO (ads) to HCOO (ads). A decomposition mechanism is proposed.",

keywords = "Ab initio quantum chemical methods and calculations, Aluminum oxide, Catalysis, Fluorinated ethers, Fluoroformate, Infrared adsorption spectroscopy, Polycrystalline surfaces, Surface chemical reaction",

author = "Ping Li and Ng, {L. M.} and Jim Liang",

note = "Funding Information: The authors would like to thank Ohio Supercomputer Center for support of the quantum chemical ab initio calculation (grant #: PFS186) and Cleveland State University for the support of this research.",

year = "1997",

month = may,

day = "15",

doi = "10.1016/S0039-6028(97)00037-X",

language = "English",

volume = "380",

pages = "530--539",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

number = "2-3",

}

TY - JOUR

T1 - Surface chemistry of alkyl and perfluoro ethers

T2 - A FTIR and ab initio study of adsorption and decomposition of CF3OCF3 on an Al2O3 surface

AU - Li, Ping

AU - Ng, L. M.

AU - Liang, Jim

N1 - Funding Information: The authors would like to thank Ohio Supercomputer Center for support of the quantum chemical ab initio calculation (grant #: PFS186) and Cleveland State University for the support of this research.

PY - 1997/5/15

Y1 - 1997/5/15

N2 - The adsorption and thermal decomposition of perfluorodimethyl ether, (CF3)2O. on a high-surface-area Al2O3 surface was investigated by FTIR under both vacuum and pressure conditions. IR spectra in the 4000-1050 cm 1 range were collected and the spectral assignments were assisted by quantum chemical ab initio calculations. The spectral evidence indicated that (CF3)2O decomposed to form adsorbed fluoroformate, FCOO (ads). Increases of temperature (up to 525 K) caused the FCOO (ads) to convert to hydrogen formate, HCOO (ads). Surface hydroxyl groups participated in the decomposition (CF3)2O and the conversion of FCOO (ads) to HCOO (ads). A decomposition mechanism is proposed.

AB - The adsorption and thermal decomposition of perfluorodimethyl ether, (CF3)2O. on a high-surface-area Al2O3 surface was investigated by FTIR under both vacuum and pressure conditions. IR spectra in the 4000-1050 cm 1 range were collected and the spectral assignments were assisted by quantum chemical ab initio calculations. The spectral evidence indicated that (CF3)2O decomposed to form adsorbed fluoroformate, FCOO (ads). Increases of temperature (up to 525 K) caused the FCOO (ads) to convert to hydrogen formate, HCOO (ads). Surface hydroxyl groups participated in the decomposition (CF3)2O and the conversion of FCOO (ads) to HCOO (ads). A decomposition mechanism is proposed.

KW - Ab initio quantum chemical methods and calculations

KW - Aluminum oxide

KW - Catalysis

KW - Fluorinated ethers

KW - Fluoroformate

KW - Infrared adsorption spectroscopy

KW - Polycrystalline surfaces

KW - Surface chemical reaction

UR - http://www.scopus.com/inward/record.url?scp=0031142101&partnerID=8YFLogxK

U2 - 10.1016/S0039-6028(97)00037-X

DO - 10.1016/S0039-6028(97)00037-X

M3 - Article

AN - SCOPUS:0031142101

SN - 0039-6028

VL - 380

SP - 530

EP - 539

JO - Surface Science

JF - Surface Science

IS - 2-3

ER -