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Surface sites drive Fe enrichment at reactive olivine interfaces
Ming Geng1,2, Kunfeng Qiu1, Jun Deng1
1School of Earth Sciences and Resources, China University of Geosciences, Beijing, 100083, China. minggeng@cugb.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|June 18, 2026
Summary
Iron (Fe) prefers surface sites in olivine, unlike in bulk, enhancing interface reactivity for dissolution, carbonation, and catalysis. This finding impacts understanding of mineral reactions and material science applications.
Area of Science:
- Geochemistry
- Materials Science
- Computational Chemistry
Background:
- Olivine is a key mineral in Earth's upper mantle and a component in various industrial applications.
- Understanding iron (Fe) site preference in olivine is crucial for predicting its reactivity.
- Surface and bulk properties of minerals can differ significantly.
Purpose of the Study:
- To investigate the site preference of Fe in olivine at interfaces compared to bulk.
- To elucidate the impact of Fe site preference on olivine interface reactivity.
- To provide a mechanistic understanding of enhanced olivine interface reactions.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Statistical mechanics simulations.
- Thermodynamic analysis of Fe site occupancy.
Main Results:
- In bulk olivine, the M1 crystallographic site is favored for Fe.
- At olivine interfaces, surface metal sites offer greater stabilization for high-spin Fe2+.
- This surface enrichment of Fe2+ leads to increased reactivity.
Conclusions:
- Fe site preference in olivine is significantly altered at interfaces, favoring surface sites.
- The enrichment of Fe2+ at interfaces explains the enhanced reactivity of olivine towards dissolution, carbonation, and catalysis.
- This study provides fundamental insights into mineral surface chemistry and reactivity.
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