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 H2 with 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.
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April 2018
Research-Article
Molecular Dynamic Simulation of Hydrogen Production by Catalytic Gasification of Key Intermediates of Biomass in Supercritical Water
Hui Jin,
Hui Jin
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, 28# Xianning West Road, Xi'an, Shaanxi 710049, China e-mail: jinhui@mail.xjtu.edu.cn
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Bin Chen,
Bin Chen
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, 28# Xianning West Road, Xi'an, Shaanxi 710049, China e-mail: chenbin@mail.xjtu.edu.cn
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Xiao Zhao,
Xiao Zhao
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, 28# Xianning West Road, Xi'an, Shaanxi 710049, China e-mail: zhaoxiao@stu.xjtu.edu.cn
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Changqing Cao
Changqing Cao
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, 28# Xianning West Road, Xi'an, Shaanxi 710049, China e-mail: cq.cao@mail.xjtu.edu.cn
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Hui Jin
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, 28# Xianning West Road, Xi'an, Shaanxi 710049, China e-mail: jinhui@mail.xjtu.edu.cn
Bin Chen
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, 28# Xianning West Road, Xi'an, Shaanxi 710049, China e-mail: chenbin@mail.xjtu.edu.cn
Xiao Zhao
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, 28# Xianning West Road, Xi'an, Shaanxi 710049, China e-mail: zhaoxiao@stu.xjtu.edu.cn
Changqing Cao
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, 28# Xianning West Road, Xi'an, Shaanxi 710049, China e-mail: cq.cao@mail.xjtu.edu.cn
1Corresponding author.
Contributed by the Advanced Energy Systems Division of ASME for publication in the JOURNAL OF ENERGY RESOURCES TECHNOLOGY. Manuscript received July 3, 2017; final manuscript received August 24, 2017; published online November 9, 2017. Assoc. Editor: Yaning Zhang.
J. Energy Resour. Technol. Apr 2018, 140(4): 041801 (5 pages)
Published Online: November 9, 2017
Article history
Received:
July 3, 2017
Revised:
August 24, 2017
Citation
Jin, H., Chen, B., Zhao, X., and Cao, C. (November 9, 2017). "Molecular Dynamic Simulation of Hydrogen Production by Catalytic Gasification of Key Intermediates of Biomass in Supercritical Water." ASME. J. Energy Resour. Technol. April 2018; 140(4): 041801. https://doi.org/10.1115/1.4037814
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