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Acta Phys. Chim. Sin.  2015, Vol. 31 Issue (4): 667-675    DOI: 10.3866/PKU.WHXB201502061
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Reaction Activity and Deep Reduction Reaction Mechanism of a High Index Iron Oxide Surface in Chemical Looping Combustion
QIN Wu, LIN Chang-Feng, LONG Dong-Teng, XIAO Xian-Bin, DONG Chang-Qing
National Engineering Laboratory for Biomass Power Generation Equipment, School of Renewable Energy Engineering, North China Electric Power University, Beijing 102206, P. R. China
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Abstract  

The possibility of morphological control of iron oxide as an oxygen carrier for chemical looping combustion was investigated using density functional theory and experiment. First, we calculated the reactivity of Fe2O3 with high- index facets [104] and low- index facets [001], as well as the deep reduction reaction mechanism of these two facets. Surface reaction results show that the activity of Fe2O3[104] for oxidizing CO is greater than that of Fe2O3[001]. Fe2O3[104] was reduced into iron oxide at lower oxidation state or into iron, which could then be regenerated after being oxidized by O2. The deep reduction reaction mechanism between oxygen carrier and CO shows that Fe2O3[104] can be completely reduced into Fe, and Fe2O3[104] exhibits high oxygen transfer ability. However, Fe2O3[001] can only be reduced to a limited extent, with a high energy barrier preventing further reduction, while it also exhibits limited oxygen transfer capacity. Results of experiments further verify the high reactivity and stability of Fe2O3[104].



Key wordsCombustion      Surface      Adsorption      Fe2O3      Density functional theory     
Received: 13 October 2014      Published: 06 February 2015
MSC2000:  O641  
Fund:  

The project was supported by the National Natural Science Foundation of China (51106051), 111 Project, China (B12034), and Fundamental Research Funds for the Central Universities, China (2014MS36, 2014ZD14).

Corresponding Authors: QIN Wu     E-mail: qinwugx@126.com
Cite this article:

QIN Wu, LIN Chang-Feng, LONG Dong-Teng, XIAO Xian-Bin, DONG Chang-Qing. Reaction Activity and Deep Reduction Reaction Mechanism of a High Index Iron Oxide Surface in Chemical Looping Combustion. Acta Phys. Chim. Sin., 2015, 31(4): 667-675.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB201502061     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2015/V31/I4/667

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