Spin-polarized density functional theory calculations (GGA–PBE) have been carried out to
study H 2 O adsorption and dissociation on the Fe 5 C 2 (0 1 0) surface. It is found that the …

Much attention has been paid to the direct preparation of light olefins from syngas by Fischer-
Tropsch synthesis. The hydrogen coverage on the surface of χ-Fe 5 C 2 (5 1 0) catalyst has …

The adsorption of H 2 O molecules and O atoms on the most (1 1 1), medium (− 4 1 1) and
least exposed (0 0 1) surfaces of χ-Fe 5 C 2 has been investigated with spin-polarized …

Spin-polarized density functional theory calculation was carried out to characterize the
adsorption and dissociation of CO2 molecule on the Fe (111) surface. It was shown that the …

Periodic density functional theory calculations were performed to investigate the adsorption
and activation of CO 2 and H 2 over Fe (1 0 0) surface. Four stable adsorption configurations …

Spin-polarized density functional theory calculations have been carried out to characterize
CO and H2 co-adsorption on the Fe (111) surface. At 0.5 monolayer (ML) CO coverage, the …

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 …

Spin-polarized density functional theory computations have been performed to investigate
nCO+ mH 2 co-adsorption and mutual interaction on the Fe (1 1 0) and Fe (1 1 1) surfaces. It …

Spin-polarized density functional theory has been used to characterize hydrogen adsorption
on the Fe3C (100), Fe3C (001) and Fe3C (010) surfaces. It is found that hydrogen adsorbs …

Catalytic conversion of carbon dioxide into high-value compounds is a promising strategy for
reducing carbon dioxide emissions. In the reduction of CO 2 to hydrocarbons, the active …