Structures and energetics of CO2 adsorption on the Fe3O4 (111) surface

Density functional theory calculations were used to investigate CO2 adsorption behaviors on Fetet1- and Feoct2-terminated surface of Fe3O4 (111). The results indicated that on the Fetet1-terminated surface, the linear CO2 is favored at 1/5 monolayer (ML), whereas the bent CO2 bonded to surface O, i....

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Bibliographic Details
Published in:Journal of fuel chemistry and technology 2018-09, Vol.46 (9), p.1113-1120
Main Authors: YANG, Tao, LIU, Jin-jia, WANG, Yan-dan, WEN, Xiao-dong, SHEN, Bao-jian
Format: Article
Language:English
Subjects:
adsorption
CO2
density functional theory
Fe3O4
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Summary:Density functional theory calculations were used to investigate CO2 adsorption behaviors on Fetet1- and Feoct2-terminated surface of Fe3O4 (111). The results indicated that on the Fetet1-terminated surface, the linear CO2 is favored at 1/5 monolayer (ML), whereas the bent CO2 bonded to surface O, i.e. carbonate structure, becomes possible at higher coverage. On the Feoct2-terminated surface, the bent CO2 is favored; both carbonate and carboxylate structure are formed at both 1/6 and 1/3 ML. Meanwhile, the Fetet1-terminated Fe3O4 (111) surface has weak coverage effects, whereas the Feoct2-terminated Fe3O4 (111) surface has strong coverage effects; the Feoct2-terminated surface is thermodynamically more favorable than the Fetet1-terminated surface for CO2 adsorption.
ISSN:1872-5813
1872-5813
DOI:10.1016/S1872-5813(18)30044-6