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Theoretical Study on Reactivity of Fe-Based Oxygen Carrier with CH4 during Chemical Looping Combustion

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Abstract:

The mechanism of interaction between CH4 and oxygen carrier surface was studied using density functional theory (DFT) calculations. The adsorption energy of CH4 on Fe2O3 surface Fe bridge site is the highest, indicating Fe bridge site adsorption is the most stable, and O top site follows. The CH4-Fe2O3 surface reaction path was inferred as: (1) the generation of hydroxyl radical, (2) the interaction between hydroxyl radical and CH4 with its intermediates in chain, and (3) the generation of H2O and CO2 through oxidation. The research will provide guidance for the interaction mechanism between CH4 and oxygen carrier surface and the optimization of CLC macroscopic reaction kinetics.

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Periodical:

Applied Mechanics and Materials (Volume 345)

Pages:

298-301

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.345.298

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Online since:

August 2013

Authors:

Lei Wang, Ling Nan Wu, Chang Qing Dong, Jun Jiao Zhang, Wu Qin

Keywords:

CH4, Chemical-Looping Combustion, DFT, Fe2O3

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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