平面波密度泛函理论中的隐式自洽电解质模型
Implicit self-consistent electrolyte model in plane-wave density-functional theory
摘要：
电化学系统的从头计算处理需要适当处理固/液界面。由于涉及大量的自由度，完全量子力学的界面处理在计算上是苛刻的。在这项工作中，我们描述了一个计算效率高的模型，其中的电极部分的接口描述在密度泛函理论（DFT）的水平，和电解质部分表示通过隐式溶剂化模型的基础上的泊松-玻尔兹曼方程。我们描述的线性化的泊松-玻尔兹曼方程到维也纳从头算模拟包（VASP），广泛使用的DFT代码，其次是验证和基准的方法的实施。为了证明隐式电解质模型的实用性，我们将其应用于研究的表面能的Cu晶体刻面在水溶液电解质作为一个功能的应用电势。我们表明，所施加的电位使纳米晶体的形状控制从一个八面体的截断八面体的形态与增加的潜力。
英文摘要：
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of degrees of freedom involved. In this work, we describe a computationally efficient model where the electrode part of the interface is described at the density-functional theory (DFT) level, and the electrolyte part is represented through an implicit solvation model based on the Poisson-Boltzmann equation. We describe the implementation of the linearized Poisson-Boltzmann equation into the Vienna Ab-initio Simulation Package (VASP), a widely used DFT code, followed by validation and benchmarking of the method. To demonstrate the utility of the implicit electrolyte model, we apply it to study the surface energy of Cu crystal facets in an aqueous electrolyte as a function of applied electric potential. We show that the applied potential enables the control of the shape of nanocrystals from an octahedral to a truncated octahedral morphology with increasing potential.
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