雷亚克夫
苯酚
化学
超临界流体
激进的
分子动力学
超临界水氧化
化学工程
分解
催化作用
制氢
有机化学
计算化学
原子间势
工程类
作者
Deming Zhang,Shaoqi Wang,Feng Ye,Zixuan Wang,Hui Jin
出处
期刊:Energy storage and saving
日期:2023-12-01
卷期号:2 (4): 578-585
被引量:2
标识
DOI:10.1016/j.enss.2023.05.001
摘要
Wastewater from the thermochemical conversion of coal and biomass contains a significant amount of phenolic structures compounds. The degradation of these phenolic compounds to hydrogen-rich gases can prevent environmental pollution and save energy. Supercritical water (SCW) gasification of phenol is experimentally studied and a reactive force field molecular dynamics (ReaxFF-MD) simulation is conducted to investigate the catalytic mechanism of Ni/Al2O3 in the phenol degradation. The experimental results indicate that Ni/Al2O3 facilitates the conversion of phenol to 1-ethoxy butane via ring opening, which is a crucial step for complete gasification. The ReaxFF-MD simulation demonstrated that Ni facilitates the formation of H3O free radicals and Ni-phenol intermediates. H3O free radicals can be decomposed into H2 and OH free radicals. Both the generated OH free radical and Ni-phenol intermediate promote the ring-opening reaction of phenol. Ni promotes the direct decomposition of phenol into C1, C2, and C3 fragments, which is beneficial for further complete gasification.
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