Experimental and Theoretical Investigation of the Pyrolysis of Furfural

Yamin Li; Qinghui Meng; Jinglan Wang; Yan Zhang; Chuangchuang Cao; Zhanjun Cheng; Jiuzhong Yang; Fuyi Liu; Lidong Zhang; Yang Pan

doi:10.1021/acs.jpca.8b06261

Experimental and Theoretical Investigation of the Pyrolysis of Furfural

J Phys Chem A. 2019 Jan 10;123(1):103-110. doi: 10.1021/acs.jpca.8b06261. Epub 2018 Dec 18.

Authors

Affiliations

¹ National Synchrotron Radiation Laboratory , University of Science and Technology of China , Hefei , Anhui 230029 , People's Republic of China.
² School of Environmental Science and Engineering , Tianjin University , Tianjin 300072 , People's Republic of China.

PMID: 30501195
DOI: 10.1021/acs.jpca.8b06261

Abstract

The thermal decomposition of furfural is investigated in a flow tube reactor at 30 Torr by synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) at temperatures from 1023 to 1273 K. Over 20 kinds of pyrolysis products, including short-lived radicals, stable oxygen-containing compounds, and hydrocarbons, are identified from the scanning photoionization efficiency (PIE) spectra. Vinylketene (CH₂═CH-CH═C═O), which has been shown to be an important primary product, is also directly observed. The possible steps of hydrogen atom addition and hydrogen atom abstraction in the thermal decomposition of furfural are studied by theoretical calculations at the CBS-QB3 level. In addition to unimolecular decomposition, hydrogen atom addition followed by ring opening can lead to the production of vinylketene.