通过高通量选设计用于氧降低反应的非单原子催化剂
Y Kalyanamurthy Sahana1, Naiwrit Karmodak1
1Department of Chemistry, Shiv Nadar Institution of Eminence, Greater Noida, Delhi-NCR, Uttar Pradesh 201314, India.
ACS applied materials & interfaces
|March 2, 2026
概括
这项研究选了112种和非单原子催化剂 (SAC) 进行氧降解反应 (ORR). 它在性条件下确定了14种稳定的SACs,具有高活性,与相似.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 计算化学计算化学
背景情况:
- 单原子催化剂 (SAC) 对氧减少反应 (ORR) 是有前途的,但它们的不稳定性是一个局限性.
- 基于heme的SAC表现出兴趣,但非heme框架提供了潜在的改进.
研究的目的:
- 以计算方式选大量的和非单原子催化剂 (SAC) 进行氧降解反应 (ORR).
- 在性条件下识别具有高活性和电化学稳定性的SAC.
主要方法:
- 密度函数理论 (DFT) 的计算被用来研究112个基于珊瑚,混的氨酸和在石墨烯上使用各种过渡金属的salen框架的SAC.
- 采用了五步高通量选框架,包括热力学稳定性,中间约束能,微动力学建模,普尔贝克斯稳定性分析和电场效应.
主要成果:
- 在微动力学建模后,19个SAC显示ORR活性与Pt{111}相当.
- 普尔贝克斯的分析发现了18种稳定的组合,其中Fe,Rh和Ir在corrole,salen和混的氨酸框架中特别稳定.
- 结合电场效应,在性条件下产生了14个具有类似Pt111的ORR活性的SAC.
结论:
- Fe,Rh 和 Ir 嵌入在 corrole,salen 和混杂的氨酸框架中,是稳定和活跃的 ORR 电催化剂的有希望的候选者.
- 该研究确定了14种具有性条件下ORR应用显著潜力的SAC,超越了基于血红素的催化剂目前的限制.
相关概念视频
Heterogeneous Catalysis
9
Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...
9
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
3.9K
Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
3.9K
Catalysis
31.1K
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.
31.1K
Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide
13.2K
Alkenes are converted to 1,2-diols or glycols through a process called dihydroxylation. It involves the addition of two hydroxyl groups across the double bond with two different stereochemical approaches, namely anti and syn. Dihydroxylation using osmium tetroxide progresses with syn stereochemistry.
13.2K
Reduction of Alkenes: Catalytic Hydrogenation
14.5K
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
14.5K


