31 lines
1.8 KiB
Markdown
31 lines
1.8 KiB
Markdown
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# Electrochemistry
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The project aims to develop a code for processing DFT calculations to
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calculate the rate constant of the heterogeneous electron transfer from the
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cathode surface to the redox particle in the electrolyte. The project is based
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on the theories of Marcus, Landau-Zener, the concept of quantum capacity.
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Part of the project uses Gerischer's approximations.
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To date, the developed code allows to process the output DFT data from VASP and calculate:
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1) 2D and 3D STM (scanning tunneling microscopy) images in various approximations of the acceptor orbital
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(Tersoff-Hamann, Chen, numerical molecular orbitals calculated using cluster DFT: e.g. O2, IrCl6, Ru(NH3)6)
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2) 2D ECSTM (electrochemical scanning tunneling microscopy) images taking into account various parameters of the system
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3) DOS graphs
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# Citing
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If you use stm/GerischerMarkus.py file to calculate the alignment of energy levels between an electrolyte and
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a redox couple, please cite: Kislenko V.A., Pavlov. S.V., Kislenko. S.A.
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“Influence of defects in graphene on electron transfer kinetics: The role of the surface electronic structure”,
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Electrochimica Acta, 341 (2020), 136011. DOI: 10.1016/j.electacta.2020.136011
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If you use this project to generate stm images or HET rate constant with spatial resolution. please cite in addition:
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Pavlov S.V., Kislenko V.A., Kislenko S.A. “Fast Method for Calculating Spatially Resolved Heterogeneous Electron
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Transfer Kinetics and Application for Graphene With Defects”,
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J. Phys. Chem. C 124(33) (2020), 18147-18155. DOI: 10.1021/acs.jpcc.0c05376
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# Acknowledgments
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1) A part of this project is supported by the by grant 18-03-00773A of Russian Foundation for Basic Research
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2) We acknowledge QijingZheng (github.com/QijingZheng) for the VaspBandUnfolding project, which is very useful
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for processing WAVECAR
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