论文成果

发布时间：

2025-04-30

论文名称：

Molecular dynamic investigation on hydrogen production by furfural gasification in supercritical water

发表刊物：

International Journal of Hydrogen Energy

摘要：

Supercritical water gasification is an efficient and clean way to convert biomass to hydrogen-rich gas. Furfural is an important intermediate determining the product distribution so the conversion mechanism of furfural in supercritical water is important. The reactive force field method (ReaxFF) combined with the density functional theory (DFT) method were utilized to investigate the furfural conversion mechanism in supercritical water. The first ring-opening bond position was predicted and the cracking energy was calculated as 266.49 kJ/mol. The decomposition pathways of furfural in supercritical water at the atomic level were revealed and product distribution was obtained. Moreover, the supercritical water gasification process was also compared with steam gasification and pyrolysis to investigate the superiority of supercritical water gasification. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

合写作者：

Jin H, Wu Y, Zhu C, Guo L, Huang J.

卷号：

41

页面范围：

16064-9

是否译文：

否

发表时间：

2018-09-28