Surface sites drive Fe enrichment at reactive olivine interfaces
Ming Geng, Kunfeng Qiu, Jun Deng, Hannes J\'onsson
TL;DR
This study uses computational methods to show that Fe enrichment at olivine interfaces enhances their reactivity, with surface sites favoring high-spin Fe2+ stabilization over bulk preferences.
Contribution
It reveals how surface sites alter Fe site preference in olivine, explaining increased interface reactivity compared to bulk material.
Findings
Fe site preference shifts at interfaces favor high-spin Fe2+
Surface metal sites stabilize Fe2+ more than bulk sites
Enhanced interface reactivity explains olivine's catalytic and dissolution behavior
Abstract
Calculations based on density functional theory and statistical mechanics reveal how Fe site preference in olivine is altered at interfaces. Although the M1 site is favoured in bulk olivine, surface metal sites provide greater stabilisation for high-spin Fe2+. This enrichment accounts for the enhanced reactivity of olivine interfaces towards dissolution, carbonation and catalysis.
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