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›› 2013, Vol. 47 ›› Issue (1): 1-13.doi: 10.3969/j.issn.1673-5854.2013.01.001

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Applications of Computational Chemistry in Studying Gasification of Biomass

STOGSDILL Michael, KEIPERT Kristopher, SONG Jie   

  1. Department of Chemistry and Biochemistry, University of Michigan-Flint, Flint, MI 48103, USA
  • Received:2012-04-10 Revised:1900-01-01 Online:2013-01-30 Published:2013-01-30

Abstract: Alternative fuels from renewable biomass have become a promising alternative to fossil fuels. However, it is a complicated reaction process, which includes pyrolysis and rate-determing gasification. In order to study the reaction mechanism, both experimental and theoretical approaches have to be applied. In this review, the computational theories applied in the gasification of biomass are summarized. The types, sizes, and electronic structure of theoretical models used are discussed. In addition, previous studies on adsorption, rearrangement, migration, and desorption during gasification are reviewed.

Key words: gasification, biomass, computational chemistry

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