在金属-水接口上形成空洞
Thorben Eggert1,2, Nicolas G Hörmann1, Karsten Reuter1
1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.
The Journal of chemical physics
|November 15, 2023
概括
金属-水接口上的空洞形成能量受到竞争性溶剂吸附的影响. 一个几何的吉布斯模型解释了这种基质依赖,改善了电催化剂设计的溶解模型.
科学领域:
- 物理化学 物理化学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 洞穴形成的自由能量对于理解溶解至关重要.
- 现有的批量溶解模型不能完全捕捉接口效应.
- 需要精确的溶解模型来设计改进的电催化剂.
研究的目的:
- 系统地研究金属-水界面上的空洞形成.
- 开发一个合理化界面化能量的模型.
- 改进界面现象的隐性解法模型.
主要方法:
- 经典的分子动力学模拟.
- 多州贝内特接受率免费能源计算.
- 一个几何吉布斯模型的开发和应用.
主要成果:
- 金属-水界面上的化能量显示出尺寸和位置的依赖性.
- 一个几何的吉布斯模型成功地合理化了这些能量.
- 溶剂的竞争性吸附显著影响了界面化能量.
- 吉布斯模型通过水吸附能量量化地复制了基质依赖.
结论:
- 由于具有竞争性的吸附,接口化能量是基质依赖的.
- 几何吉布斯模型为理解这种依赖提供了一个框架.
- 这项工作为电催化剂开发提供了更准确的界面意识的溶解模型.
更多相关视频
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12.8K
09:20A Method to Manipulate Surface Tension of a Liquid Metal via Surface Oxidation and Reduction
Published on: January 26, 2016
15.4K
相关概念视频
Metal-Semiconductor Junctions
354
The contact of metal and semiconductor can lead to the formation of a junction with either Schottky or Ohmic behavior.
Schottky Barriers
Schottky barriers arise when a metal with a work function (Φm) contacts a semiconductor with a different work function (Φs). Initially, electrons transfer until the Fermi levels of the metal and semiconductor align at equilibrium. For instance, if Φm > Φs, the semiconductor Fermi level is higher than the metal's before contact. The...
Schottky Barriers
Schottky barriers arise when a metal with a work function (Φm) contacts a semiconductor with a different work function (Φs). Initially, electrons transfer until the Fermi levels of the metal and semiconductor align at equilibrium. For instance, if Φm > Φs, the semiconductor Fermi level is higher than the metal's before contact. The...
354
Bonding in Metals
47.4K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.
47.4K
Standing Waves in a Cavity
939
A household microwave and lasers are examples of standing electromagnetic waves in a cavity. When two conducting metal plates are placed parallel at the nodal planes, it creates a cavity where standing waves are formed. The cavity between the two planes is analogous to a stretched string held at the points x = 0 and x = L. Here, the distance 'L' between the two planes must be an integer multiple of half of the wavelength. The wavelengths that satisfy this condition are given by:
939
Cavity Drainage and Flashings in Masonry walls
90
Typically, a cavity wall consists of two wythes separated by a gap of at least 2 inches, which may contain insulation while still maintaining a minimum clear space of 1 inch to facilitate adequate drainage. Advanced methods like the insertion of a continuous drainage mat can further reduce this space while ensuring effective moisture expulsion.
Weep holes, strategically placed at the base of the cavity, are critical for draining accumulated water. These openings are created by leaving head...
Weep holes, strategically placed at the base of the cavity, are critical for draining accumulated water. These openings are created by leaving head...
90
Masonry Cavity Walls
1.0K
Cavity walls feature a hollow space between the outer and inner wythes, connected only by corrosion-resistant metal ties. When water seeps through the outer wythe, it descends within this cavity, intercepted by flashing and eventually exiting through weep holes. To enhance moisture resistance, the inner wythe's cavity side often receives damp-proofing, doubling as an air barrier. The cavity can also house insulation to mitigate heat transfer.
Maintaining a clean cavity during construction...
Maintaining a clean cavity during construction...
1.0K
Intermolecular Forces
58.5K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
58.5K
