集群催化中的超稳定结构从第一原则:反应条件下的结构集体和超稳定触发的反应性
Geng Sun1, Philippe Sautet1,2
1Department of Chemical and Biomolecular Engineering, University of California, Los Angeles , Los Angeles, California 90095, United States.
Journal of the American Chemical Society
|February 10, 2018
概括
当仅考虑最稳定的结构时,团 (Pt13) 的催化活性被低估. 超稳定结构显著影响反应性,需要进行更广泛的探索以进行准确的催化模拟.
科学领域:
- 计算化学
- 材料科学
- 催化剂
背景情况:
- 催化反应性研究通常集中在单一的全球最小结构上.
- 这种方法可能会忽略其他低能耗配置的关键贡献.
研究的目的:
- 研究低能元稳合体 (LEME) 结构在过渡金属集群的催化反应中的作用.
- 开发一种超出全球最低要求的LEME结构的综合搜索方法.
主要方法:
- 第一个原理计算和密度函数理论.
- 一个改进的遗传算法用于全面的结构搜索.
- 高维神经网络的潜力加速计算.
- 对于进化和甲激活的H覆盖的Pt13集群的案例研究.
主要成果:
- Pt13集群的低能量的元稳定结构显著影响了催化反应.
- 仅考虑全球最小结构可能会导致低估催化活性.
- 尽管在反应条件下可能更难获得,但由于独特的特性,超稳定结构可以主导观察到的活动.
结论:
- 对于精确的催化模拟,对LEME结构进行全面的探索是必不可少的.
- 拟议的方法系统地解决了异构体在催化中的影响,包括高吸附剂覆盖效应.
- 对于设计高效的催化剂来说,了解可访问的结构组合至关重要.
更多相关视频
08:49Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
1.3K
07:57Author Spotlight: A Rapid, Microwave-Assisted Hydrothermal Synthesis Of Nickel Hydroxide Nanosheets
Published on: August 18, 2023
2.6K
相关概念视频
Catalysis
30.8K
The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
30.8K
Additional Subnuclear Structures
5.4K
The eukaryotic nucleus is a double membrane-bound organelle that contains nearly all of the cell’s genetic material in the form of chromosomes. It is rightly called the “brain” of the cell as it shoulders the responsibility of responding to various physiological processes, stress, altered metabolic conditions, and other cellular signals.
The nucleus contains many membrane-less subnuclear organelles or nuclear bodies, such as nucleoli, Cajal bodies, speckles,...
The nucleus contains many membrane-less subnuclear organelles or nuclear bodies, such as nucleoli, Cajal bodies, speckles,...
5.4K
Antibody Structure
65.8K
Overview
Antibodies, also known as immunoglobulins (Ig), are essential players of the adaptive immune system. These antigen-binding proteins are produced by B cells and make up 20 percent of the total blood plasma by weight. In mammals, antibodies fall into five different classes, which each elicits a different biological response upon antigen binding.
The Y-Shaped Structure of Antibodies Consists of Four Polypeptide Chains
Antibodies consist of four polypeptide chains: two identical heavy...
Antibodies, also known as immunoglobulins (Ig), are essential players of the adaptive immune system. These antigen-binding proteins are produced by B cells and make up 20 percent of the total blood plasma by weight. In mammals, antibodies fall into five different classes, which each elicits a different biological response upon antigen binding.
The Y-Shaped Structure of Antibodies Consists of Four Polypeptide Chains
Antibodies consist of four polypeptide chains: two identical heavy...
65.8K
Atomic Structure
212.1K
Overview
212.1K
Principles of Classical Conditioning
2.2K
Classical conditioning, as described by Ivan Pavlov, is a foundational concept in associative learning, where a neutral stimulus becomes capable of eliciting a conditioned response through association with an unconditioned stimulus. The process of acquisition, where this learning occurs, and the subsequent phenomena of contiguity, contingency, generalization, discrimination, extinction, and spontaneous recovery are crucial for a comprehensive understanding of classical conditioning.
During the...
During the...
2.2K
Structures of Solids
18.8K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
18.8K
![The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F54498.jpg&w=3840&q=50)