Density functional theory study on the reaction between hematite and methane during chemical looping process
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- 作者：Liang Huanga ; c ; Mingchen Tanga ; Maohong Fana ; b ; mfan@uwyo.edu" class="auth_mail" title="E-mail the corresponding author ; Hansong Chengc ; chghs2@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Chemical-looping reforming ; Reactions between iron oxides and methane ; Density functional theory
- 刊名：Applied Energy
- 出版年：2015
- 出版时间：1 December 2015
- 年：2015
- 卷：159
- 期：Complete
- 页码：132-144
- 全文大小：3577 K
文摘
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Reaction of 伪-Fe2O3 and CH4 during chemical looping process was performed by DFT.
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Dissociations of CH4 are the rate-determining steps with highest energy of 2.10 eV.
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Production and dissociation of H2O are reversible.
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CO production is more favorable than the production of CO2.
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Perspectives for designing high reactivity oxygen carriers are proposed.