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 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 …

A systematic analysis of the adsorption properties of CO on a set of seven low Miller index
surfaces ((010) 0.25,(111̅) 0.00,(110) 0.00,(111) 0.00,(111̅) 0.50,(110) 0.50, and (100) …

Density functional theory (DFT) calculations have been carried out on the adsorption of CO
on the (100),(001) and (010) surfaces of Fe3C. Both (100) and (001) have surface iron and …

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 …

Density functional theory calculations have been used to investigate CO adsorption on three
surface terminations of χ-Fe5C2 in the presence of carbon vacancy sites. CO did not show a …

A previous set of investigations related to adsorption, diffusion, and dissociation properties
of CO [DC Sorescu, DL Thompson, MM Hurley, and CF Chabalowski, Phys. Rev. B 66 …

High-coverage CO adsorption on seven surfaces of Fe 3 C catalyst has been systematically
studied by density functional theory and thermodynamics. Results show that CO molecules …

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 …

Spin-polarized density functional theory (DFT) and a periodic slab model were employed to
investigate the adsorption of C 2 H 4 on Fe 3 C (100), which is an active phase of an Fe …