Density Functional Theory Study of Elemental Mercury Adsorption on Fe2O3[104] and Its Effect on Carbon Deposit during Chemical Looping Combustion

2016 ◽  
Vol 30 (4) ◽  
pp. 3413-3418 ◽  
Author(s):  
Junjiao Zhang ◽  
Wu Qin ◽  
Changqing Dong ◽  
Yongping Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Elemental Mercury ◽  
Carbon Deposit ◽  
Chemical Looping Combustion ◽  
Chemical Looping ◽  
Density Functional Theory Study ◽  
Mercury Adsorption ◽  
Functional Theory

Density Functional Theory Study of Mercury Adsorption on CuS Surface: Effect of Typical Flue Gas Components

2019 ◽  
Vol 33 (2) ◽  
pp. 1540-1546 ◽  
Author(s):  
Hailong Li ◽  
Shihao Feng ◽  
Zequn Yang ◽  
Jianping Yang ◽  
Suojiang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Flue Gas ◽  
Density Functional ◽  
Surface Effect ◽  
Density Functional Theory Study ◽  
Mercury Adsorption ◽  
Functional Theory

Density functional theory study of mercury adsorption and oxidation on CuO(111) surface

2014 ◽  
Vol 258 ◽  
pp. 128-135 ◽  
Author(s):  
Shujuan Sun ◽  
Dongsheng Zhang ◽  
Chunyu Li ◽  
Yanji Wang ◽  
Qiusheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Mercury Adsorption ◽  
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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