过渡金属化化石墨烯单原子催化剂的性质和稳定性

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Updated: Sep 17, 2025

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Angelina N van Dam¹, Pascal Vermeeren¹

¹Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Vrije Universiteit Amsterdam, De Boelelaan 1108, Amsterdam, 1081 HZ, The Netherlands.

Chemistry (Weinheim an der Bergstrasse, Germany)

|July 3, 2025

概括

单原子催化剂 (SAC) 用过渡金属在 doped 石墨烯上显示不同的稳定性. 结合相互作用在4期金属中加强然后减弱,指导未来的催化剂设计.

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) 整合了同质和异质的催化效益.
强大的金属支键对于SAC稳定性和防止脱金属化至关重要.

研究的目的:

通过量子化学分析第4期过渡金属和添加石墨烯之间的结合相互作用.
了解金属支相互作用的趋势,以设计稳定的SAC.

主要方法:

量子化学计算量子化学计算
激活应变模型分析.
科恩-夏姆分子轨道 (KS-MO) 分析.

主要成果:

金属支相互作用从Ti增强到Ni,并从Ni减弱到Zn.
这一趋势是由金属3dxy轨道和单对轨道之间的相互作用驱动的.
在此期间,结合机制从HOMO-LUMO转变为HOMO-SOMO和HOMO-HOMO相互作用.

结论:

金属3dxy轨道的填充决定了金属支相互作用的强度.
洞察力指导稳定和高效的过渡金属单原子催化剂的合理设计.

关键词:

能量分解分析分析一个原子催化剂.结合机制的结合机制脱金属化脱金属化密度函数理论密度函数理论

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Catalysis

Catalysis

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.