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中南大学学报(英文版)

Journal of Central South University

Vol. 23    No. 12    December 2016

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Catalytic cracking mechanisms of tar model compounds
CHEN Bo(陈波)1, SHI Zhang-ming(时章明)1, JIANG Shao-jian(蒋绍坚)1, TIAN Hong(田红)2

1. School of Energy Science and Engineering, Central South University, Changsha 410083, China;
2. Institute of Energy & Power Engineering, Changsha University of Science and Technology, Changsha 410076, China

Abstract:B3LYP/6-31G(d, p) method was used to investigate the catalytic cracking mechanism of biomass tar model compound. Phenol, toluene and benzene were selected as the tar model compounds and CaO was selected as the catalyst. The pathways of tar compound radical absorbed by CaO were determined firstly through comparing enthalpy changes of the absorption, and then Mulliken population changes were analyzed. The results show that the absorption of tar model compound radical and CaO is an exothermic reaction. Formation of C—O—Ca is more easily than that of C—Ca—O and formation of Caromatic—Caromatic—Ca—O is more easily than that of Caromatic—C(O)—Ca—O. The C—C bond Mulliken populations in tar model compound radicals are reduced by 11.9%, 10.5% and 15.5% in the case of a hydrogen atom removed, and those are 15.7%, 14.3% and 16.3% in the case of two hydrogen atoms removed through the absorption of CaO. Catalytic ability of CaO acting on the tar model compound is in an order of phenol>benzene>toluene.

 

Key words: biomass; tar model compounds; catalytic cracking; mechanisms; quantum chemistry

中南大学学报(自然科学版)
  ISSN 1672-7207
CN 43-1426/N
ZDXZAC
中南大学学报(英文版)
  ISSN 2095-2899
CN 43-1516/TB
JCSTFT
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