促进电催化固定的异核Fe-Mo双原子催化剂的协调工程:一个DFT研究
Xiaojing Liu1, Zhiwei Wang1, Guoning Feng1
1School of Environmental and Materials Engineering, Yantai University, Yantai, 264005, China.
Chemistry (Weinheim an der Bergstrasse, Germany)
|November 9, 2023
概括
在酶的启发下,新的Fe-Mo双原子催化剂 (DACs) 显示出通过还原反应 (NRR) 实现高效氨合成的希望. 在温和条件下FeMoN5O1表现出异常的性能.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 计算化学的计算化学
背景情况:
- 在环境条件下,开发高效的电催化剂,用于将降解反应 (NRR) 转化为氨 (NH3) 是至关重要的.
- 酶中的铁- (Fe-Mo) 辅因子是NRR的自然模型.
- 纳米结构催化剂是提高反应效率的关键.
研究的目的:
- 为NRR设计和研究新的异核双原子催化剂 (DAC).
- 了解协调环境对Fe-Mo DACs催化活性的影响.
- 为了确定可持续生产氨的高性能催化剂.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 对12种不同的FeMoN6-aXaDAC系统研究,这些DAC在g-C3N4.4上.
- 分析稳定性,反应路径,活性,选择性,状态密度和电荷/自旋特性.
主要成果:
- 四个DAC (FeMoN5B1,FeMoN5O1,FeMoN4O2,FeMoN3C3) 显示出有前途的NRR性能. 这些DAC具有非常高的NRR性能.
- FeMoN5O1 显示出 -0.11 V 的超低限制电位和高选择性.
- 最佳的N2结合Fe和Fe-Mo二聚体协同作用有助于FeMoN5O1的高活性.
结论:
- 通过调整原子协调来合理设计Fe-Mo DAC,对NRR有效.
- FeMoN5O1 是一种高效的电催化剂,用于固.
- 这项研究促进了用于可持续氨合成的催化剂的开发.
更多相关视频
相关概念视频
Valence Bond Theory
8.6K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.6K
Metal-Ligand Bonds
20.8K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
20.8K
Thermal and Photochemical Electrocyclic Reactions: Overview
2.3K
Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
2.3K
E2 Reaction: Kinetics and Mechanism
10.3K
SN2 substitutions and E2 eliminations of alkyl halides proceed via a concerted pathway. While the nucleophile attacks the alpha carbon in SN2 reactions, it functions as a strong base and abstracts a beta hydrogen in the E2 mechanism. The rate-limiting transition state in E2 elimination reactions is characterized by partially broken carbon–hydrogen and carbon–halogen bonds and a partially formed pi bond between the alpha and beta carbons. The beta hydrogen and halide are eliminated...
10.3K
Crystal Field Theory - Octahedral Complexes
26.6K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.6K


![Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F55858.jpg&w=3840&q=50)