分子诱导单个过渡金属原子的结构演变,由B/N联合合的石墨烯支持,以提高电还原性能
Zhiqiang Bai1,2, Jian Wang3, Xiaomeng Peng3
1School of Physics, Henan Normal University, Xinxiang, Henan, 453007, China. yf-liu@htu.edu.cn.
Physical chemistry chemical physics : PCCP
|October 6, 2023
概括
在/添加剂的石墨烯上的单原子催化剂 (SAC) 在反应条件下表现出新的结构. 在N3B2/G上单个原子显示出优异的降解反应活性和氨选择性.
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:
- 单原子催化剂 (SAC) 对于各种化学反应至关重要.
- 了解SAC在反应条件下的结构演变对于优化其性能至关重要.
- 和联合合的石墨烯 (B/N联合合的石墨烯) 为SACs提供了独特的支持.
研究的目的:
- 在降解反应 (NRR) 条件下,研究B/N化石墨烯上的过渡金属单个原子的结构演变.
- 为了评估重建的SAC的催化性能.
- 发现新的吸附模式及其对NRR的影响.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 在NRR下的TM-B2N2/G上探索过渡金属单个原子的结构演变.
- 基于重建的SACs的催化性能理论评估.
主要成果:
- 发现了一种新的吸附模式 (TM-N3B2/G),涉及TM原子的质子化和与三个N和两个B原子的结合.
- 由N3B2/G (W-N3B2/G) 支持的单个原子表现出极好的NRR活性,限制潜力为-0.27V.
- 电子结构分析揭示了W-N3B2/G中的电荷再分配和增强的W-N2相互作用,导致与其他合石墨烯支器相比NRR性能得到改善.
结论:
- 在NRR条件下,B/N联合合的石墨烯支持促进了SAC的独特结构演变.
- 新的TM-N3B2 / G结构,特别是与,表现出优越的催化活性和NRR的选择性.
- DFT计算为SAC的机制提供了宝贵的见解,并指导了先进催化剂的设计.
更多相关视频
10:57Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
18.3K
08:40Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
3.6K
相关概念视频
02:51Metal-Ligand Bonds
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...
02:40Chemical Bonds
Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons from...