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 …
A Brief Review of Recent Theoretical Advances in Fe-Based Catalysts for CO2 Hydrogenation
Catalytic hydrogenation presents a promising approach for converting CO2 into valuable
chemicals and fuels, crucial for climate change mitigation. Iron-based catalysts have …
chemicals and fuels, crucial for climate change mitigation. Iron-based catalysts have …
Exploring furfural catalytic conversion on Cu (111) from computation
Y Shi, Y Zhu, Y Yang, YW Li, H Jiao - Acs Catalysis, 2015 - ACS Publications
The full potential energy surface of the catalytic conversion of furfural to 2-methylfuran on the
Cu (111) surface has been systematically computed on the basis of density functional …
Cu (111) surface has been systematically computed on the basis of density functional …
Understanding kinetically interplaying reverse water-gas shift and Fischer-Tropsch synthesis during CO2 hydrogenation over Fe-based catalysts
M Xu, C Cao, J Xu - Applied Catalysis A: General, 2022 - Elsevier
Direct CO 2 hydrogenation into linear α-olefins presents a promising route in carbon-neutral
chemical manufacture. This work systematically investigated the variable interplay between …
chemical manufacture. This work systematically investigated the variable interplay between …
Fe5C2 nanoparticles as low-cost HER electrocatalyst: the importance of Co substitution
Constructing and understanding the doping effect of secondary metal in transition metal
carbide (TMC) catalysts is pivotal for the design of low-cost hydrogen evolution reaction …
carbide (TMC) catalysts is pivotal for the design of low-cost hydrogen evolution reaction …
Coverage dependent water dissociative adsorption on Fe (110) from DFT computation
Using density functional theory calculations and ab initio atomistic thermodynamics, H2O
adsorption and dissociation on the Fe (110) p (4× 4) surface at different coverages have …
adsorption and dissociation on the Fe (110) p (4× 4) surface at different coverages have …
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 …
Insights into the adsorption mechanism of water at different coverage rates on talc (Mg3Si4O10 (OH) 2)(0 0 1) basal surface: A first-principles study
Y Luo, L Ou, J Chen, H Zhou, C Yin, H Yang - Journal of Molecular Liquids, 2022 - Elsevier
Study on the interaction between water and mineral surface is significant for the
understanding of the subsequent interfacial reactions during the flotation. In this work, the …
understanding of the subsequent interfacial reactions during the flotation. In this work, the …
Reactions of CO, H2O, CO2, and H2 on the Clean and Precovered Fe(110) Surfaces – A DFT Investigation
S Liu, YW Li, J Wang, H Jiao - The Journal of Physical Chemistry …, 2015 - ACS Publications
The reactions of CO and H2O on the clean Fe (110) surface as well as surfaces with 0.25
monolayer O, OH, and H precoverage have been computed on the basis of density …
monolayer O, OH, and H precoverage have been computed on the basis of density …
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 …