Density functional theory study on activity of α-Fe2O3 in chemical-looping combustion system

2011 ◽  
Vol 257 (20) ◽  
pp. 8647-8652 ◽  
Author(s):  
Changqing Dong ◽  
Shuhui Sheng ◽  
Wu Qin ◽  
Qiang Lu ◽  
Ying Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Looping Combustion ◽  
Chemical Looping ◽  
Combustion System ◽  
Density Functional Theory Study ◽  
Functional Theory

Activity of Fe2O3 and its Effect on Co Oxidation in the Chemical Looping Combustion: An Theoretical Account

2013 ◽  
Vol 726-731 ◽  
pp. 2040-2044 ◽  
Author(s):  
Lei Wang ◽  
Qu Li ◽  
Wu Qin ◽  
Zong Ming Zheng ◽  
Xian Bin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Co Oxidation ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Chemical Looping Combustion ◽  
Chemical Looping ◽  
Functional Theory ◽  
Theoretical Account

The study focuses on Fe2O3 oxygen carrier for CO oxidation in chemical-looping combustion (CLC) system. Density functional theory (DFT) calculations were performed to detect the performance of Fe2O3 during CLC of CO. Reaction mechanism between CO and Fe2O3 was explored in details, which demonstrates that Fe2O3 with more low-fold O atoms on the surface could promote the activity of the Fe-based oxygen carrier in CLC system.

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