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Journal of Nanomaterials
Volume 2016, Article ID 1735929, 8 pages
Research Article

Study on NO Heterogeneous Reduction Mechanism under Gasification Condition

1Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing, Jiangsu 210096, China
2School of Hydraulic, Energy and Power Engineering, Yangzhou University, Yangzhou, Jiangsu 225127, China

Received 6 May 2016; Revised 18 July 2016; Accepted 27 July 2016

Academic Editor: Rajib Paul

Copyright © 2016 Xiangyong Huang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Chemisorption of NO and successive heterogeneous reduction mechanisms on the well-defined char models under carbon/char-CO2 gasification condition were investigated using density functional theory at the B3LYP/6-31G (d) level of theory. The characteristics of gasification process were concluded and incorporated into the theoretical calculations by establishing three gasification char models and taking into account the presence of CO in ambient gas pool. The results indicate that both the configuration of char model and adsorption mode have significant influence on the NO adsorption energy. Intensive gasification surface is likely to be thermally unfavorable and the O-down mode is regarded as the most inactive approach for NO’s adsorbing. Finally, NO heterogeneous reduction mechanisms on the three char models under gasification are proposed based on detailed analysis on thermodynamic data and atomic bond populations.