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 …

Catalytic hydrogenation presents a promising approach for converting CO2 into valuable
chemicals and fuels, crucial for climate change mitigation. Iron-based catalysts have …

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 …

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 …

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 …

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 …

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 …

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 …

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 …

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 …