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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Random Phase Approximation in Surface Chemistry: Water Splitting on Iron.
František Karlický1, Petr Lazar1, Matúš Dubecký1
1Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University Olomouc , tř. 17. listopadu 12, 771 46 Olomouc, Czech Republic.
Journal of Chemical Theory and Computation
|November 20, 2015
Summary
Zero-valent iron
Area of Science:
- Computational Chemistry
- Materials Science
Background:
- Anaerobic corrosion of zero-valent iron (ZVI) is a complex chemical process.
- Understanding the reaction mechanism is crucial for ZVI applications.
Purpose of the Study:
- To investigate the reaction mechanism of water with ZVI using advanced computational methods.
- To compare the accuracy and efficiency of different theoretical approaches.
Main Methods:
- Employing Random Phase Approximation (RPA) and Density Functional Theory (DFT) with various functionals (hybrid, gradient-corrected).
- Utilizing coupled-cluster (CCSD(T)) as a high-level reference method.
- Studying both individual Fe atoms and the Fe(100) surface.
Main Results:
- RPA and HSE06 functionals provide improved accuracy over standard DFT methods for reaction profiles.
- RPA results align well with CCSD(T) reference data for reaction kinetics and thermodynamics.
- A consistent stepwise, one-electron reaction mechanism was identified for both Fe atom and Fe(100) surface.
Conclusions:
- The reaction of water with ZVI proceeds via a stepwise mechanism, with initial HFeOH formation as the rate-limiting step.
- RPA offers a computationally viable and accurate approach for studying ZVI corrosion.
- HSE06 serves as a computationally less demanding alternative to RPA for similar studies.
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