0
research-article

Molecular dynamic investigation on 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
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
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
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
cq.cao@mail.xjtu.edu.cn

1Corresponding author.

ASME doi:10.1115/1.4037814 History: Received July 03, 2017; Revised August 24, 2017

Abstract

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 supercritical water gasification process. Ni catalyst decreased the production of H2 with the residence time of 500ps 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 increase the production of free carbon.

Copyright (c) 2017 by ASME
Your Session has timed out. Please sign back in to continue.

References

Figures

Tables

Errata

Discussions

Some tools below are only available to our subscribers or users with an online account.

Related Content

Customize your page view by dragging and repositioning the boxes below.

Related Journal Articles
Related eBook Content
Topic Collections

Sorry! You do not have access to this content. For assistance or to subscribe, please contact us:

  • TELEPHONE: 1-800-843-2763 (Toll-free in the USA)
  • EMAIL: asmedigitalcollection@asme.org
Sign In