Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field
Waterside anti-corrosion of Fe-based alloys is one of the great challenges for supercritical
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
Investigation of chloride-induced depassivation of iron in alkaline media by reactive force field molecular dynamics
The passivity of iron in alkaline media enables the use of carbon steel as reinforcement in
concrete, which makes up the majority of modern infrastructure. However, chlorides, mainly …
concrete, which makes up the majority of modern infrastructure. However, chlorides, mainly …
Investigation of iron passivity in highly alkaline media using reactive-force field molecular dynamics
The passivity of Fe (110) in a 0.316 M NaOH solution (pH= 13.5) was investigated using
Reactive Force Field Molecular Dynamics. The initial stages of passivation involved the …
Reactive Force Field Molecular Dynamics. The initial stages of passivation involved the …
High coverage adsorption and co-adsorption of CO and H 2 on Ru (0001) from DFT and thermodynamics
P Zhao, Y He, DB Cao, X Wen, H Xiang… - Physical Chemistry …, 2015 - pubs.rsc.org
The adsorption and co-adsorption of CO and H2 at different coverages on p (4× 4) Ru
(0001) have been computed using periodic density functional theory (GGA-RPBE) and …
(0001) have been computed using periodic density functional theory (GGA-RPBE) and …
[PDF][PDF] 费托合成铁基催化剂的设计基础: 从理论走向实践
温晓东， 杨勇， 相宏伟， 焦海军， 李永旺 - 中国科学: 化学, 2017 - researchgate.net
摘要煤炭间接液化技术, 又称为费托合成过程(是煤气化后经合成气催化转化为液体产品(汽油,
柴油, 蜡及化工原料等)), 可从源头上消除煤中污染源. 合成油品中芳香烃类, 硫含量远低于欧V …
柴油, 蜡及化工原料等)), 可从源头上消除煤中污染源. 合成油品中芳香烃类, 硫含量远低于欧V …
Reactions of CO, H2O, CO2, and H2 on the Clean and Precovered Fe(110) Surfaces – A DFT Investigation
S Liu, YW Li, J Wang, H Jiao - The Journal of Physical Chemistry …, 2015 - ACS Publications
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 …
monolayer O, OH, and H precoverage have been computed on the basis of density …
Intrinsic Effects of Sulfidation on the Reactivity of Zero-Valent Iron With Trichloroethene: A DFT Study
M Brumovský, D Tunega - The Journal of Physical Chemistry C, 2023 - ACS Publications
Sulfidation represents a promising approach to enhance the selectivity and longevity of zero-
valent iron (ZVI) in water treatment, particularly for nanoscale ZVI (nZVI). While previous …
valent iron (ZVI) in water treatment, particularly for nanoscale ZVI (nZVI). While previous …
Iron corrosion in the “inert” supercritical CO2, ab initio dynamics insights: how impurities matter
Metal corrosion from exposure to supercritical fluids is a long-standing challenge lacking
atomistic understanding for effective corrosion prevention in diverse important applications …
atomistic understanding for effective corrosion prevention in diverse important applications …
[HTML][HTML] Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron
Constituents of syngas, such as water, carbon monoxide and sulfides, can cause the
degradation of the steel pipes they move through, leading to carbon dusting and corrosion …
degradation of the steel pipes they move through, leading to carbon dusting and corrosion …
Coverage-dependent adsorption, dissociation and aggregation of H2O on the clean and pre-adsorbed oxygen Cu (111) surface: A DFT study
X Hao, R Zhang, L He, Z Huang, B Wang - Molecular Catalysis, 2018 - Elsevier
Density functional theory calculations have been employed to investigate the adsorption and
dissociation of H 2 O, as well as the aggregation of H 2 O over the clean and pre-adsorbed …
dissociation of H 2 O, as well as the aggregation of H 2 O over the clean and pre-adsorbed …