在潮湿条件下,在Pt{111}表面上形成水覆盖的计算分析,应用电压的影响
Maxim Shishkin1, Takeo Yamaguchi2
1Department of Transdisciplinary Science and Engineering, School of Environment and Society, Institute of Science Tokyo, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8552, Japan. shishkin.m.aa@m.titech.ac.jp.
Physical chemistry chemical physics : PCCP
|November 10, 2025
概括
密度函数理论 (DFT) 的计算揭示了应用电压如何影响金 (Pt) 电极上的水吸附和脱物种 (*OH, *O) 的形成. 该研究解释了在特定电压下稳定的基 (*OH) 和水 (*H2O) 结构.
科学领域:
- 计算化学是一种计算化学.
- 表面科学是一门科学.
- 电化学 电化学 电化学
背景情况:
- 了解金上的水吸附对于电催化是至关重要的.
- 施加的电压显著影响了表面物种的形成.
- 之前的研究探讨了低潜力的初始水吸附.
研究的目的:
- 为了研究水覆盖积累和脱水物种的形成在Pt电极在不同的应用电压下.
- 阐明表面基 (*OH) 和氧 (*O) 物种的稳定性和形成机制.
- 验证用于预测电化学反应的计算框架.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 对溶解效应的隐式处理.
- 在Pt上分析水吸附和脱物种的形成.
主要成果:
- 第二次吸附水比*H2O + *OH形成更不利.
- 在*OH氧稳定*H2O+*OH单位上的低能 p-状态.
- *OH作为吸附水的核化部位,形成0.33毫升*H2O.
- 预计0.33毫升*H2O和0.33毫升*OH的稳定周期结构.
- 对于*O形成或增加*OH覆盖,需要更高的电压 (高达1V).
结论:
- 计算框架准确地预测了应用于电压下的电极上的电化学反应.
- DFT计算为水电化学过程中表面物种的稳定性和形成提供了洞察力.
- 该研究解释了关于Pt表面水覆盖面和脱水物种的实验观测.
相关概念视频
Calculations of Electric Potential II
2.2K
An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
Consider a...
2.2K
Voltammograms: Overview
665
Voltammograms are current plots as a function of applied potential, offering insights into electrochemical systems. The shape of a voltammogram depends on how the current is measured and whether convection (heat transfer by fluid movement) is present or absent.
Shapes of Voltammograms
Shapes of Voltammograms
665
Electrostatic Boundary Conditions in Dielectrics
1.8K
When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity....
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity....
1.8K
Electric Field at the Surface of a Conductor
5.2K
Consider a conductor in electrostatic equilibrium. The net electric field inside a conductor vanishes, and extra charges on the conductor reside on its outer surface, regardless of where they originate.
In the 19th century, Michael Faraday conducted the famous ice pail experiment to prove that the charges always reside on the surface of a conductor. The experimental set-up consists of a conducting uncharged container mounted on an insulating stand. The outer surface of the container is...
In the 19th century, Michael Faraday conducted the famous ice pail experiment to prove that the charges always reside on the surface of a conductor. The experimental set-up consists of a conducting uncharged container mounted on an insulating stand. The outer surface of the container is...
5.2K
Precipitation of Ions
29.8K
Predicting Precipitation
The equation that describes the equilibrium between solid calcium carbonate and its solvated ions is:
The equation that describes the equilibrium between solid calcium carbonate and its solvated ions is:
29.8K
Electrostatic Boundary Conditions
919
Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
919


