Molecular Dynamic Simulation of Hydrogen Production by Catalytic Gasification of Key Intermediates of Biomass in Supercritical Water
Molecular Dynamic Simulation of Hydrogen Production by Catalytic Gasification of Key Intermediates of Biomass in Supercritical Water
复制标题
生物质关键中间体超临界水催化气化制氢的分子动力学模拟
DOI：
10.1115/1.4037814
复制
发表时间：
2018-04
影响因子：
3
通讯作者：
Cao Changqing
中科院分区：
文献类型：
--
作者：
Jin Hui;Chen Bin;Zhao Xiao;Cao Changqing
超临界水气化(SCWG)是一种高效、清洁的生物质转化技术，具有独特的物理化学性质。菲和呋喃是超临界水煤气的关键中间体，其在超临界水中的微观反应机理可为反应器的优化和最佳操作条件的选择提供信息。采用密度泛函理论(DFT)和反应经验力场(ReaxFF)相结合的方法，研究了菲和呋喃催化气化反应的分子动力学。模拟结果表明，铜和镍明显增加了氢自由基的产生，从而促进了SCWG过程。镍催化剂在停留时间为500ps时，降低了H_2的生成量，而显著增加了CO的生成量，最终增加了合成气的生成量。结果表明，镍催化剂减少了游离碳的生成，阻止了碳在活性中心表面的沉积；而铜催化剂则增加了游离碳的生成。
Supercritical water gasification (SCWG) is an efficient and clean conversion of biomass due to the unique chemical and physical properties. Anthracene and furfural are the key intermediates in SCWG, and their microscopic reaction mechanism in supercritical water may provide information for reactor optimization and selection of optimal operating condition. Density functional theory (DFT) and reactive empirical force fields (ReaxFF) were combined to investigate the molecular dynamics of catalytic gasification of anthracene and furfural. The simulation results showed that Cu and Ni obviously increased the production of H radicals, therefore the substance SCWG process. Ni catalyst decreased the production of H2with the residence time of 500 ps while significantly increased CO production and finally increased the syngas production. Ni catalyst was proved to decrease the free carbon production to prohibit the carbon deposition on the surface of active sites; meanwhile, Cu catalyst increased the production of free carbon.
登录
查看更多内容
影响因子：
15.1
作者：
Xiaohong Hao;Liejin Guo;Ximin Zhang;Y. Guan
通讯作者：
Xiaohong Hao;Liejin Guo;Ximin Zhang;Y. Guan
双金属催化剂的超临界水合成及其在超临界水糠醛气化制氢中的应用
影响因子：
7.2
作者：
Jin Hui;Zhao Xiao;Su Xiaohui;Zhu Chao;Cao Changqing;Guo Liejin
通讯作者：
Guo Liejin
影响因子：
2.9
作者：
Nielson, KD;van Duin, ACT;Goddard, WA
通讯作者：
Goddard, WA
影响因子：
--
作者：
J. Leininger;C. Minot;F. Lorant
通讯作者：
J. Leininger;C. Minot;F. Lorant
影响因子：
7.2
作者：
H. Jin;Youjun Lu;Liejin Guo;Changqing Cao;Ximin Zhang
通讯作者：
H. Jin;Youjun Lu;Liejin Guo;Changqing Cao;Ximin Zhang