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Research Papers: Energy From Biomass

Molecular Dynamic Simulation of Hydrogen Production by Catalytic Gasification of Key Intermediates of Biomass in Supercritical Water

[+] Author and Article Information
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 140(4), 041801 (Nov 09, 2017) (5 pages) Paper No: JERT-17-1325; doi: 10.1115/1.4037814 History: Received July 03, 2017; Revised August 24, 2017

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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Figures

Grahic Jump Location
Fig. 1

Schematic diagram of catalyst

Grahic Jump Location
Fig. 2

The influence of catalysts upon H radical number with different residence time: (a) anthracene system and (b) furfural system

Grahic Jump Location
Fig. 3

The influence of catalysts upon H2 molecular number with different residence time: (a) anthracene system and (b) furfural system

Grahic Jump Location
Fig. 4

The influence of catalysts upon CO molecular number with different residence time: (a) anthracene system and (b) furfural system

Grahic Jump Location
Fig. 5

The influence of catalysts upon C molecular number with different residence time: (a) anthracene system and (b) furfural system

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