溶剂化
零(语言学)
群(周期表)
电化学
金属
电荷(物理)
密度泛函理论
曲面(拓扑)
图层(电子)
可靠性(半导体)
电荷密度
材料科学
分子
计算化学
化学
热力学
数学
物理
纳米技术
物理化学
量子力学
几何学
冶金
功率(物理)
哲学
电极
语言学
作者
Jack Jon Hinsch,Jessica Jein White,Yun Wang
出处
期刊:Cornell University - arXiv
日期:2023-01-01
标识
DOI:10.48550/arxiv.2309.01046
摘要
The potential of zero free charge (PZFC) value is a crucial parameter in electrochemistry. However, the evaluations of PZFC have traditionally been difficult. To overcome this challenge, we applied a hybrid solvation method that incorporates, both an explicit water layer next to the metal surface and an implicit water layer, combined with density functional theory (DFT) to simplify the PZFC evaluation. Using the (111) and (100) surfaces of Group 10 and 11 metals as model systems, we calculated their PZFC values, which showed excellent agreement with the reported data. This great match validates the accuracy and reliability of our theoretical approach. Notably, we observed that the surface structure and the orientation of water molecules have a significant influence on the PZFC values of the metals. Our study, therefore, paves the way for efficiently and accurately calculating the PZFC values of materials, which can greatly benefit their practical applications.
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