Synchrotron Photoionization Study of the Diisopropyl Ether Oxidation

Giustini, Andrea; Meloni, Giovanni

doi:10.1002/cphc.201901134

Synchrotron Photoionization Study of the Diisopropyl Ether Oxidation

Journal Article · Tue May 05 00:00:00 EDT 2020 · ChemPhysChem

DOI:https://doi.org/10.1002/cphc.201901134· OSTI ID:1617402

Giustini, Andrea ^[1]; ^[2]

A. Giustini and Prof. G. Meloni Department of Physical and Chemical Sciences University of L'Aquila L'Aquila Italy
A. Giustini and Prof. G. Meloni Department of Physical and Chemical Sciences University of L'Aquila L'Aquila Italy, Prof. G. Meloni Department of Chemistry University of San Francisco San Francisco California 94117 United States

Abstract

Scientific evidence has shown oxygenates help to reduce dangerous pollutants arising from burning fossil fuel in the automotive sector. For this reason, their use as additives has spread widely. The aim of this work consists in providing a comprehensive identification of the main primary oxidation products of diisopropyl ether (DIPE), one of the most promising among etheric oxygenates. The Cl‐initiated oxidation of DIPE is examinated by using a vacuum ultraviolet (VUV) synchrotron radiation at the Advanced Light Source (ALS) of the Lawrence Berkeley National Laboratory (LBNL). Products are identified on the basis of their mass‐to‐charge ratio, shape of photoionization spectra, adiabatic ionization energies, and chemical kinetic profiles, at three different temperatures (298, 550, and 650 K). Acetone, propanal, propene, and isopropyl acetate have been identified as major reaction products. Acetone is the main primary product. Theoretical calculations using the composite CBS‐QB3 method provided useful tools to validate the postulated reaction mechanisms leading to experimentally observed species. The formation of other species is also discussed.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1617402

Journal Information:: ChemPhysChem, Journal Name: ChemPhysChem Journal Issue: 9 Vol. 21; ISSN 1439-4235

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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