基于超原子WSi12的催化剂的理论预测,用于N2O的CO氧化
Ya-Ling Ye1,2, Zhi-Chao Zhang1, Bi-Lian Ni1
1Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research, Higher Educational Key Laboratory for Nano Biomedical Technology of Fujian Province, The School of Pharmacy, Fujian Medical University, Fuzhou, Fujian, 350108, People's Republic of China. sunwm@fjmu.edu.cn.
Physical chemistry chemical physics : PCCP
|November 24, 2023
概括
WSi12超原子有效催化氧化 (N2O) 和一氧化碳 (CO) 转化为无害气体. 这种基于的催化剂对环境修复和异质催化有很大的希望.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 环境催化剂的作用
背景情况:
- 氧化 (N2O) 和一氧化碳 (CO) 是重要的环境污染物.
- 开发高效的催化剂用于它们的转化对于环境保护至关重要.
- 超原子集群由于其可调节的电子结构,具有独特的催化性能.
研究的目的:
- 为了研究WSi12超原子对N2O和CO转换的催化潜力.
- 探索反应机制,并确定关键的中间体和过渡状态.
- 评估结构修改 (例如,中央原子替换,集群扩展) 对催化活性的影响.
主要方法:
- 用密度功能理论 (DFT) 的计算来研究吸附和反应途径.
- 计算了关键步骤的能量障碍,例如N2O激活和CO氧化.
- 分析了拟议的催化剂的结构稳定性和电子特性.
主要成果:
- WSi12优先吸附N2O,将其激活成N2和一个原子氧.
- 活性氧原子氧化了CO,计算的能量屏障为28.19 kcal mol-1.
- 用Cr和Mo替代的MSi12集群和管状WnSi6n集群显示了可比的催化性能和高稳定性,能量障碍范围为25.63-29.50 kcal mol-1.
- 所有研究的催化剂都表现出吸收阳光的能力,可能驱动催化过程.
结论:
- WSi12超原子及其衍生物是转化N2O和CO的有希望的催化剂.
- 这项研究强调了基于的超原子在设计新型纳米级催化剂方面的潜力.
- 对尺寸效应的原子级洞察力为异质催化设计提供了宝贵的指导.
更多相关视频
相关概念视频
02:50Catalysis
27.0K
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.
27.0K
01:19Turnover Number and Catalytic Efficiency
10.2K
The turnover number of an enzyme is the maximum number of substrate molecules it can transform per unit time. Turnover numbers for most enzymes range from 1 to 1000 molecules per second. Catalase has the known highest turnover number, capable of converting up to 2.8×106 molecules of hydrogen peroxide into water and oxygen per second. Lysozyme has the lowest known turnover number of half a molecule per second.
Chymotrypsin is a pancreatic enzyme that breaks down proteins during digestion....
Chymotrypsin is a pancreatic enzyme that breaks down proteins during digestion....
10.2K
01:09Aldehydes and Ketones to Alkanes: Wolff–Kishner Reduction
4.6K
Wolff–Kishner reduction involves converting aldehydes and ketones to alkanes using hydrazine and a base. The reaction converts a carbonyl group to a methylene group. The method was independently discovered by N. Kishner in 1911 and L. Wolff in 1912. The reduction is carried out in high-boiling solvents such as ethylene glycol and diethylene glycol because heat is required to deprotonate the N–H proton in one of the reaction steps. ...
4.6K
02:13Reduction of Alkenes: Catalytic Hydrogenation
12.1K
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...
12.1K
02:24Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation
7.7K
Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
7.7K
02:44Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide
10.3K
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.
10.3K