ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification

作     者：Deming Zhang Shaoqi Wang Yu Feng Zixuan Wang Hui Jin 

作者机构：School of Mechanical Engineering and AutomationHarbin Institute of TechnologyShenzhenGuangdong518055China Institute of Intelligent Ocean EngineeringHarbin Institute of TechnologyShenzhenGuangdong518055China State Key Laboratory of Multiphase Flow in Power Engineering(SKLMF)Xi’an Jiaotong UniversityXi’an710049China 

出 版 物：《Energy Storage and Saving》 (储能与节能（英文）)

年 卷 期：2023年第2卷第4期

页      面：578-585页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the National Natural Science Founda-tion of China(Grant Nos.:51976046 and 52006044) the Shenzhen Technology Project(Grant No.:RCJC20210609103755110) 

主　　题：Supercritical water gasification Phenol degradation Ring opening process ReaxFF-MD 

摘      要：Wastewater from the thermochemical conversion of coal and biomass contains a significant amount of phenolic structures *** degradation of these phenolic compounds to hydrogen-rich gasses can prevent envi-ronmental pollution and save *** 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/Al2 O3 in the phenol *** experimental results indicate that Ni/Al2 O3 facilitates the conversion of phenol to 1-ethoxy butane via ring opening,which is a crucial step for complete *** ReaxFF-MD simulation demonstrated that Ni facilitates the formation of H3 O free radicals and Ni-phenol inter-mediates.H3 O free radicals can be decomposed into H2 and OH free *** the generated OH free radical and Ni-phenol intermediate promote the ring-opening reaction of *** promotes the direct decomposition of phenol into C1,C2,and C3 fragments,which is beneficial for further complete gasification.