化学工程2026，Vol.54Issue(8)：18-23,6.DOI:10.3969/j.issn.1005-9954.2026.08.004
蒸汽和镍对生物质焦油催化热解的分子动力学模拟
Molecular dynamics simulation on pyrolysis characteristics of biomass tar with steam and nickel catalyst
张丽通 1王洪利 1刘磊 1石春光1
作者信息
- 1. 华北理工大学冶金与能源学院,河北唐山 063210
- 折叠
摘要
Abstract
To facilitate the efficient utilization of biomass and address the environmental and energy challenges posed by biomass tar,four periodic molecular dynamics models were established to simulate tar pyrolysis under different conditions.Based on the ReaxFF force field,the effects of steam and a nickel catalyst on the pyrolysis of three tar model compounds(toluene,phenol and naphthalene)were investigated.The simulation results demonstrate that the introduction of steam significantly lowers the initiation temperature of pyrolysis and improves the tar conversion efficiency.At elevated temperatures,the primary product is identified as heavy tar,the yield of which is strongly temperature dependent.Furthermore,steam is found to promote condensation reactions during pyrolysis.At lower temperatures,the catalytic role of steam in cleaving C-H bonds becomes predominant.The incorporation of the nickel catalyst markedly accelerates the pyrolysis reaction rate and enhanced tar conversion.A synergistic effect between nickel and steam is observed,facilitating the conversion of tar into gaseous products.Concurrently,the catalyst promotes the cleavage of C-H bonds,accelerates the ring-opening of benzene derivatives,and fractures C-C bonds.Notably,the nickel catalyst maintains considerable structural stability throughout the simulation.关键词
焦油/催化热解/镍催化剂/分子模拟Key words
tar/catalytic pyrolysis/nickel catalyst/molecular simulation分类
能源科技引用本文复制引用
张丽通,王洪利,刘磊,石春光..蒸汽和镍对生物质焦油催化热解的分子动力学模拟[J].化学工程,2026,54(8):18-23,6.
