基于密度泛函理论模拟的生物质气化关键机理研究进展

doi:doi:10.19912/j.0254-0096.tynxb.2024-0871

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基于密度泛函理论模拟的生物质气化关键机理研究进展

更新时间：2025-10-22

- 基于密度泛函理论模拟的生物质气化关键机理研究进展
- Vol. 46, Issue 9, Pages: 217-228(2025)
- 作者机构：
- 作者简介：
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- DOI：doi:10.19912/j.0254-0096.tynxb.2024-0871
  CLC： TK6
- Published Online：14 October 2025，
  
  Published：2025
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[J]. 2025, 46(9): 217-228.
DOI：

[J]. 2025, 46(9): 217-228. DOI： doi:10.19912/j.0254-0096.tynxb.2024-0871.

摘要

综述密度泛函理论（DFT）模拟的原理与应用方法

从典型生物质组分热解气化机制与焦油脱除两方面对DFT模拟的应用过程与分析方法进行归纳总结

对DFT模拟在生物质气化领域的未来发展提出展望。

Abstract

The principles and application methods of density functional theory （DFT） simulation are reviewed

the application process and analytical methods of DFT simulation are summarized in terms of pyrolysis gasification mechanism and tar removal of typical biomass components

and an outlook on the future development of DFT simulation in the field of biomass gasification is presented.

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Keywords

references

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