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- W4288074191 abstract "• Each elemental reaction step of WGSR on Fe 5 C 2 (111) were systematically studied by DFT. • Adsorbed *H migrating paths on Fe 5 C 2 (111) are investigated. • DOS and Bader charge of H interacting Fe 5 C 2 surface were analyzed. • Each elemental step performance of Fe 5 C 2 were compared with the results of Fe 3 O 4 and metal Fe. Iron carbides are among the prevalent phases of iron-based catalysts required by water gas shift reaction (WGSR), whereas only few studies have been conducted to examine activity of iron carbides for WGSR. The research employed the density functional theory (DFT) to systematically examine reactivity and reaction mechanisms of WGSR against Fe 5 C 2 (111), such as H 2 O dissociation, CO oxidized to CO 2 and H 2 generation a series elementary reaction calculations and analysis on surface electronic properties, which are contrasted with previously published literature for Fe 3 O 4 and Fe surfaces. The results indicate that direct dissociation of H 2 O could easily happen while that of *OH is difficult; the process of CO oxidized to CO 2 need to overcome a barrier of 1.52 eV, and the generation of H 2 easily proceeds. Combining existing findings for Fe 3 O 4 and metal Fe surface, it can be concluded that the surfaces of Fe 3 O 4 with some carbonized regions are good active surfaces for WGSR, and formation of the carbonized region can promote the activity of H 2 production in WGSR." @default.
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- W4288074191 date "2022-08-01" @default.
- W4288074191 modified "2023-09-30" @default.
- W4288074191 title "Investigation of water gas shift reactivity on Fe5C2 (111): A DFT study" @default.
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- W4288074191 doi "https://doi.org/10.1016/j.mcat.2022.112538" @default.
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