通过端到端模拟进行进化动力学的形Pt纳米线的自动功能机制
Geun Ho Gu1, Juhyung Lim1, Chengzhang Wan2
1Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Daejeon 34141, South Korea.
Journal of the American Chemical Society
|March 17, 2021
概括
在性条件下,纳米线表现出演化反应 (HER) 的双功能催化,增强了活性. 发现HER的最佳吸附能量在- 0. 2和0. 0 eV之间,而不是0 eV.
科学领域:
- 材料科学
- 电化学
- 计算化学
背景情况:
- 进化反应 (HER) 对于清洁能源生产至关重要.
- (Pt) 纳米线提供了高表面积和独特的形态.
- 了解HER在纳米结构材料上的复杂动力学是一项挑战.
研究的目的:
- 在性条件下阐明状Pt纳米线上的HER动力学.
- 开发一个结合实验和计算方法的综合框架.
- 确定最佳的表面特性,以提高HER活性.
主要方法:
- 状Pt纳米线的实验合成和表征.
- 机器学习用于动力分析.
- 多尺度建模以了解表面形态效应.
- 对吸附能量的密度函数理论 (DFT) 计算.
主要成果:
- 由于其复杂的表面形态,状Pt纳米线表现出双功能催化特性.
- 观察到HER活性增加了4倍.
- 在性条件下,HER的最佳Gibbs自由吸附能量在- 0. 2和0. 0 eV之间.
- 高活性归因于低协调数 Pt 原子 (≤7).
结论:
- 单金属状Pt纳米线可以显示双功能催化,增强HER.
- 在性介质中,传统的HER设计指南为0 eV吸附能量是不理想的.
- 一个端到端的多尺度策略为纳米级运动现象提供了全面的理解.
相关概念视频
Hydrogen Bonds
109.5K
Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
109.5K
Hydrogen Bonds
11.9K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
11.9K


