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Adsorption of Molybdenum on Goethite Surface: A First-Principles Molecular Dynamics Simulation.
Mengjia He1, Yingchun Zhang2,3, Xiandong Liu2,3
1School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China.
Inorganic Chemistry
|May 15, 2026
Summary
Molybdate adsorption on iron oxides reveals stable 4-coordinate bidentate complexes. Protonated species deprotonate under environmental conditions, influencing molybdenum and tungsten mobility.
Area of Science:
- Geochemistry
- Environmental Science
- Materials Science
Background:
- Molybdate interactions with iron oxides are crucial for understanding molybdenum's geochemical cycle.
- Molecular-scale structures and thermodynamic stabilities of Mo surface complexes are poorly understood.
- Comparing Mo and Tungsten (W) behavior provides insights into their distinct geochemical cycles.
Purpose of the Study:
- Investigate molybdate adsorption on the goethite (110) surface at a molecular level.
- Determine the stable structures and thermodynamic preferences of molybdate surface complexes.
- Compare the adsorption behavior of Mo with that of W.
Main Methods:
- Utilized first-principles molecular dynamics (FPMD) simulations.
- Examined molybdate (MoO4^2-) and its protonated forms (HMoO4^-, H2MoO4).
- Performed free-energy calculations to assess complex stability.
Main Results:
- Bidentate corner-sharing complexes are stable for all molybdate species.
- Protonated molybdate species spontaneously deprotonate under simulated environmental conditions.
- 4-coordinated bidentate complexes are thermodynamically favored over other configurations.
- Mo exhibits a preference for 4-coordinate binding, contrasting with W's tendency for 5-coordinate structures.
Conclusions:
- Deprotonated molybdate species are prevalent under environmentally relevant pH conditions.
- Mo's preference for 4-coordinate binding suggests different incorporation tendencies compared to W.
- Findings provide molecular-level insights into Mo-iron oxide interactions and Mo/W mobility.
