For nearly a century, the Fischer–Tropsch (FT) reaction has been subject of intense debate.
Various molecular views on the active sites and on the reaction mechanism have been …

Abstract Fischer-Tropsch Synthesis (FTS) allows the conversion of syngas to high-density
liquid fuels, playing a key role in the petrochemical and global energy sectors over the last …

MoP is a promising catalyst in heterogeneous catalysis. Understanding its surface stability
and morphology is the first and essential step in exploring its catalytic properties. However …

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 …

At present, the catalytic conversion of carbon-containing resources remains a major
challenge faced during the economic growth and energy mix adjustment around the world …

For the catalytic reductive amination of carbonyl compounds, the kind of active metal used is
the most important factor determining the catalytic selectivity in heterogeneous catalysis …

An efficient oxygen electrode with excellent electrocatalytic activity and mass transportation
efficiency is highly desired for the practical applications of Li-O 2 batteries (LOBs). Here, we …

Understanding the structure–performance relationship for Fe-based Fischer–Tropsch
synthesis (FTS) catalysts is crucial for the design of improved FTS catalysts. Herein, catalysts …

In this study, the interaction between gas molecules, including H2O, N2, CO, NO, NO2 and
N2O, and a WSe2 monolayer containing an Se vacancy (denoted as VSe) has been …

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 …