计算化学在生物质气化研究中的应用(英文)

Applications of Computational Chemistry in Studying Gasification of Biomass

从可再生的生物质得到的替代能源是解决石油资源枯竭的方法之一。但生物质能的制备过程复杂,包括热解和反应速率较慢的气化过程。为了研究其反应机理,必须从实验和理论两方面入手。本综述介绍了生物质气化过程研究中应用的计算理论,并讨论了理论模型的类型、大小及电子结构的影响。此外,还对气化过程中的吸附、重排、迁移和解吸进行了综述。

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.