ArticleThe journal of physical chemistry letters2023
Oxidation-State Dynamics and Emerging Patterns in Magnetite.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
7 citing papers in PubMed, 14 citations in OpenAlex.
- Review
- Equilibrium shape and surface termination of supported magnetite nanoparticles.Communications chemistry · 2026Article
- Defect Migration in Supercrystalline Nanocomposites.ACS nano · 2025Article
- Interaction of Ethanolamine with Magnetite Through Molecular Dynamic Simulations.Molecules (Basel, Switzerland) · 2025Article
- Atomistic Modeling of Functionalized Magnetite Surfaces with Oxidation States.The journal of physical chemistry letters · 2025Article
- Novel environmental applications of green tea: sensing and remediation of AgRSC advances · 2024Article
- Study of Ammonia Adsorption on Magnetite Surfaces with Molecular Dynamics Simulations.Molecules (Basel, Switzerland) · 2024Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Magnetite is an important mineral with many interesting applications related to its magnetic, electrical, and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion dynamics at relevant temperatures, time, and length scales. We present a hybrid Monte Carlo/molecular dynamics (MC/MD) method based on iron oxidation-state swapping for accurate atomistic modeling of bulk magnetite, magnetite surfaces, and nanoparticles that captures the complex ionic dynamics. By comparing the oxidation-state patterns with those obtained from density functional theory, we confirmed the accuracy of our approach. Lattice distortions leading to the stabilization of excess charges and a critical surface thickness at which the oxidation states transition from ordered to disordered were observed. This simple yet efficient approach paves the way for elucidating aspects of oxidation-state ordering of inverse spinel structures in general and battery materials in particular.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.