DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)

In order to reveal the fouling problem on the outer surface of the steam generator (SG) tube in the secondary circuit condition of pressurized water reactor (PWR) nuclear power plant, based on the density functional theory (DFT) method, the Cambridge sequential total energy program package (CASTEP)...

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Bibliographic Details
Published in:Journal of molecular modeling 2021, Vol.27 (6), p.175-175, Article 175
Main Authors: Pan, Sanchuan, Ren, Lu, Xu, Jian, Shoji, Tetsuo, Li, Ningning, Zhang, Tong, Yu, Hongying, Sun, Dongbai
Format: Article
Language:English
Subjects:
Adsorption
Boilers
Characterization and Evaluation of Materials
Charge density
Chemisorption
Chemistry
Chemistry and Materials Science
Circuits
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Configurations
Density functional theory
Density of states
Deposition
Electron transfer
Fouling
Iron oxides
Molecular Medicine
Nuclear power plants
Nucleation
Original Paper
Pressurized water reactors
Surface chemistry
Surface layers
Theoretical and Computational Chemistry
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Summary:In order to reveal the fouling problem on the outer surface of the steam generator (SG) tube in the secondary circuit condition of pressurized water reactor (PWR) nuclear power plant, based on the density functional theory (DFT) method, the Cambridge sequential total energy program package (CASTEP) is used to simulate seven kinds of highly symmetric adsorption structure models of termination with tetrahedral Fe (A termination) and termination with octahedral Fe (B termination) on Fe 3 O 4 (0 0 1) surface. The adsorption energies and stable adsorption conformations are calculated. The results show that the most stable adsorption structures of the Fe 2+ /Fe 3 O 4 (0 0 1) configurations are Fe 2+ above Fe-O bond of B layer termination (Fe 3 O 4 (001) A-b). During the adsorption, the Fe-Fe, Fe-O bond length, and Fe-Fe-O bond angle of (0 0 1) surface change, and the atomic positions parallel and perpendicular to (0 0 1) surface change correspondingly. The change happened to the surface layer is the most drastic one. The calculation of charge population, the density of states (DOS), and electron local function of Fe 2+ /Fe 3 O 4 (0 0 1) optimal adsorption configuration show that there is electron transfer between Fe 2+ and Fe 3 O 4 (0 0 1), and the adsorption type is chemisorption. Among them, Fe (Fe 2+ )-Fe (Fe 3 O 4 ) forms a metal bond, and Fe (Fe 2+ )-O (Fe 3 O 4 ) forms the ionic bond. The results illustrate the interaction between free Fe 2+ and Fe 3 O 4 is the reason of the nucleation and agglomeration of Fe 3 O 4 scale and it provides the foundation for the further research on Fe 3 O 4 scale deposition. Graphical abstract
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-021-04802-4