2016/01/13 by Kiran Mathew, Mathew, Kiran, Venkata Surya Chaitanya Kolluru +7
Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Quantum Dots Synthesis And Properties #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1601.03346
openalex publication_date 2016/01/13 · openalex created_date 2022/09/28 · openalex updated_date 2026/07/28
The ab-initio computational treatment of electrochemical systems requires an\nappropriate treatment of the solid/liquid interfaces. A fully quantum\nmechanical treatment of the interface is computationally demanding due to the\nlarge number of degrees of freedom involved. In this work, we describe a\ncomputationally efficient model where the electrode part of the interface is\ndescribed at the density-functional theory (DFT) level, and the electrolyte\npart is represented through an implicit solvation model based on the\nPoisson-Boltzmann equation. We describe the implementation of the linearized\nPoisson-Boltzmann equation into the Vienna Ab-initio Simulation Package (VASP),\na widely used DFT code, followed by validation and benchmarking of the method.\nTo demonstrate the utility of the implicit electrolyte model, we apply it to\nstudy the surface energy of Cu crystal facets in an aqueous electrolyte as a\nfunction of applied electric potential. We show that the applied potential\nenables the control of the shape of nanocrystals from an octahedral to a\ntruncated octahedral morphology with increasing potential.\n