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Surface Transformations of Lead Oxides and Carbonates Using First-Principles and Thermodynamics Calculations
Ryan T Grimes1, Joshua A Leginze1, Robert Zochowski1
1Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, Maryland 21250, United States.
Inorganic Chemistry
|January 6, 2021
Summary
This study compares lead (Pb) oxide and carbonate reactivity in water using DFT. Lead ion (Pb2+) release depends on pH and bonding, linking electronic structure to surface transformations.
Area of Science:
- Materials Science
- Computational Chemistry
- Environmental Science
Background:
- Lead (Pb)-containing solids are vital in commercial applications like batteries and piezoelectrics.
- Understanding the surface reactivity of these materials is crucial for their synthesis and decomposition.
- Lead compounds can release toxic Pb2+ ions, necessitating studies on their environmental behavior.
Purpose of the Study:
- To compare the surface reactivity of lead oxides (litharge, massicot) and lead carbonate (cerussite) in aqueous environments.
- To establish structure-property relationships governing Pb2+ release from these surfaces.
- To link atomistic structure, electronic properties, and thermodynamic stability.
Main Methods:
- Density Functional Theory (DFT) combined with thermodynamics.
- A DFT + solvent ion model was employed for simulations.
- Projected density of states analysis was used to correlate electronic structure with bonding.
Main Results:
- Pb2+ release is significantly influenced by pH and the specific chemical bonding environment.
- Surface bonding changes correlate with key electronic structure features.
- The model successfully delineated structure-property relationships for Pb-containing surfaces.
Conclusions:
- The study provides atomistic insights into the surface transformations of lead compounds in water.
- Findings can guide the synthesis of Pb2+-containing materials in aqueous media.
- Results aid in understanding the initial stages of solid lead compound decomposition.
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