Density functional theory studies of transition metal carbides and nitrides as electrocatalysts
Transition metal carbides and nitrides are interesting non-precious materials that have been
shown to replace or reduce the loading of precious metals for catalyzing several important …
shown to replace or reduce the loading of precious metals for catalyzing several important …
Unraveling the Role of Zinc on Bimetallic Fe5C2–ZnO Catalysts for Highly Selective Carbon Dioxide Hydrogenation to High Carbon α-Olefins
In this work, Fe–Zn catalysts were prepared, characterized, and examined for the synthesis
of linear high carbon α-olefins (LAOs; C≥ 4) directly from CO2 hydrogenation. The …
of linear high carbon α-olefins (LAOs; C≥ 4) directly from CO2 hydrogenation. The …
Bimetallic Fe–Co catalysts for the one step selective hydrogenation of CO 2 to liquid hydrocarbons
The direct conversion of CO2 to value-added products has received considerable attention
as it can effectively mitigate CO2 emission and alleviate over-reliance on fossil fuels. We …
as it can effectively mitigate CO2 emission and alleviate over-reliance on fossil fuels. We …
Mechanistic Understanding of Hydrocarbon Formation from CO2 Hydrogenation over χ-Fe5C2(111) and the Effect of H2O and Transition Metal Addition
Converting CO2 into a range of chemicals and fuels is an effective approach to address
excessive CO2 emissions. In this work, density functional theory (DFT) calculations were …
excessive CO2 emissions. In this work, density functional theory (DFT) calculations were …
[PDF][PDF] 费托合成铁基催化剂的设计基础: 从理论走向实践
温晓东， 杨勇， 相宏伟， 焦海军， 李永旺 - 中国科学: 化学, 2017 - researchgate.net
摘要煤炭间接液化技术, 又称为费托合成过程(是煤气化后经合成气催化转化为液体产品(汽油,
柴油, 蜡及化工原料等)), 可从源头上消除煤中污染源. 合成油品中芳香烃类, 硫含量远低于欧V …
柴油, 蜡及化工原料等)), 可从源头上消除煤中污染源. 合成油品中芳香烃类, 硫含量远低于欧V …
Fe-Sn bimetallic catalysts for an enhanced Fischer-Tropsch synthesis stability via oxygen removal and coking resistance
H Gong, M Qing, H Wan, X Yuan, P Qiao, X Liu, X Song… - Fuel, 2022 - Elsevier
Comprehending deactivation mechanisms and constructing durable Fe-based catalysts
remain a substantial challenge for Fischer-Tropsch synthesis. In this contribution, the effects …
remain a substantial challenge for Fischer-Tropsch synthesis. In this contribution, the effects …
Theoretical study about adsorbed oxygen reduction over χ-Fe5C2: formation of H2O and CO2
Y Bai, J Liu, T Wang, YF Song, Y Yang, YW Li, X Wen - Molecular Catalysis, 2022 - Elsevier
The removal of surface oxygen adsorbed on iron carbides is essential to protect the
nanoparticle from oxidation in heterogeneous catalysis. Herein, we explored the removal of …
nanoparticle from oxidation in heterogeneous catalysis. Herein, we explored the removal of …
Morphology control of K2O promoter on Hägg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition
The structure and stability of seventeen facets of the Hägg carbide phase (χ-Fe 5 C 2) under
the consideration of K 2 O promotion have been analyzed utilizing density functional theory …
the consideration of K 2 O promotion have been analyzed utilizing density functional theory …
A DFT perspective of potassium promotion of χ-Fe5C2 (1 0 0)
MA Petersen, MJ Cariem, M Claeys… - Applied Catalysis A …, 2015 - Elsevier
Potassium is a well-known promoter for, amongst others, iron-based Fischer–Tropsch
catalysts. Its effect is typically viewed in terms of the interaction of coadsorbed CO and zero …
catalysts. Its effect is typically viewed in terms of the interaction of coadsorbed CO and zero …
Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2 (100) surfaces
H Gong, X Yuan, M Qing, J Liu, X Han, H Wang… - Applied Surface …, 2023 - Elsevier
This study employed spin-polarized density functional theory and investigated the removal
of surface oxygen on Fe 5 C 2 (100) surfaces substituted with first-row transition metals. It …
of surface oxygen on Fe 5 C 2 (100) surfaces substituted with first-row transition metals. It …