Density functional theory study into H2O dissociative adsorption on the Fe5C2 (0 1 0) surface
R Gao, DB Cao, S Liu, Y Yang, YW Li, J Wang… - Applied Catalysis A …, 2013 - Elsevier
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 …
study H 2 O adsorption and dissociation on the Fe 5 C 2 (0 1 0) surface. It is found that the …
Theoretical insights into the removal pathways of adsorbed oxygen on the surface of χ-Fe5C2 (5 1 0)
M Zhang, X Guan, Y Yu - Chemical Engineering Science, 2023 - Elsevier
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 …
Tropsch synthesis. The hydrogen coverage on the surface of χ-Fe 5 C 2 (5 1 0) catalyst has …
Adsorption and energetics of H2O molecules and O atoms on the χ-Fe5C2 (1 1 1),(− 4 1 1) and (0 0 1) surfaces from DFT
R Gao, DB Cao, Y Yang, YW Li, J Wang… - Applied Catalysis A …, 2014 - Elsevier
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 …
least exposed (0 0 1) surfaces of χ-Fe 5 C 2 has been investigated with spin-polarized …
Density Functional Studies of the Adsorption and Dissociation of CO2 Molecule on Fe(111) Surface
HL Chen, HT Chen, JJ Ho - Langmuir, 2010 - ACS Publications
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 …
adsorption and dissociation of CO2 molecule on the Fe (111) surface. It was shown that the …
A computational study of adsorption and activation of CO2 and H2 over Fe (1 0 0) surface
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 …
and activation of CO 2 and H 2 over Fe (1 0 0) surface. Four stable adsorption configurations …
Density functional theory study of CO and hydrogen Co-adsorption on the Fe (111) surface
ZY Ma, CF Huo, XY Liao, YW Li, J Wang… - The Journal of Physical …, 2007 - ACS Publications
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 …
CO and H2 co-adsorption on the Fe (111) surface. At 0.5 monolayer (ML) CO coverage, the …
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 …
Co-adsorption and mutual interaction of nCO+ mH2 on the Fe (1 1 0) and Fe (1 1 1) surfaces
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 …
nCO+ mH 2 co-adsorption and mutual interaction on the Fe (1 1 0) and Fe (1 1 1) surfaces. It …
Density functional theory study of H2 adsorption on the (1 0 0),(0 0 1) and (0 1 0) surfaces of Fe3C
XY Liao, SG Wang, ZY Ma, J Wang, YW Li… - Journal of Molecular …, 2008 - Elsevier
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 …
on the Fe3C (100), Fe3C (001) and Fe3C (010) surfaces. It is found that hydrogen adsorbs …
Mechanism of CO2 hydrogenation over θ-Fe3C catalyst: First-principles calculations combined with micro-kinetic modeling
Y Liu, Y Ye, Y Li, H Du, Z Yin, M Li, Z Huang, X Zheng… - Molecular …, 2024 - Elsevier
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 …
reducing carbon dioxide emissions. In the reduction of CO 2 to hydrocarbons, the active …