N,O和H分子与超级的相互作用
Harshita Srivastava1, Ambrish Kumar Srivastava1, Neeraj Misra2
1Department of Physics, Deen Dayal Upadhyaya Gorakhpur University, 273009, Gorakhpur, Uttar Pradesh, India.
超 (SAs) 可以将二原子分子如O2降解为离子. 这些异国情调的集群还与N2和H2相互作用,导致吸附或共价键,对小分子激活有影响.
科学领域:
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 超 (SAs) 比原子具有较低的电离能,作为强大的还原剂.
- 了解SA与小二元原子分子的相互作用对于化学还原和吸附过程至关重要.
研究的目的:
- 使用计算方法研究超 (FLi2,OLi3,NLi4) 与二原子分子 (N2,O2,H2) 的相互作用.
- 描述由此产生的SA-X2复合体,并阐明它们相互作用的性质.
主要方法:
- 摩勒-普莱塞特扰动理论 (MP2) 用于理论计算.
- 在SA-X2复合体中相互作用参数的分析.
主要成果:
- SA-O2 复合体显示出强烈的离子相互作用,将 O2 减少为 O2- 离子.
- SA-N2复合体表现出离子和共价相互作用,最低能量异构体在没有电荷转移的情况下被共价结合.
- SA-H2相互作用导致弱结合的复合物,促进H2吸附.
结论:
- 相互作用类型与二原子分子的电子亲和力有很强的相关性.
- 结果提供了对小分子激活,减少和吸附的见解,在催化和材料科学中具有潜在的应用.
更多相关视频
11:38In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
Published on: February 1, 2020
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
相关概念视频
Alkali Metals
Table 1: Properties of the alkali metals
Nucleophilic Substitution Reactions
In 1896, the German chemist Paul Walden discovered that he could interconvert pure enantiomeric (+) and (-) malic acids through a series of reactions. This conversion suggested the involvement of optical inversion during the substitution reaction. Further, in 1930, Sir Christopher Ingold described for the first time two different forms of nucleophilic substitution reactions, which are known as SN1 (nucleophilic substitution unimolecular) and SN2 (nucleophilic substitution...
Molecular Orbital Theory II
1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Overview
The nitrous acid is unstable. Hence, it is formed in situ from a solution of sodium nitrite and cold aqueous acids such as hydrochloric or sulfuric acid. In an acidic solution, the –OH group of nitrous acid undergoes protonation to give oxonium ion, followed by...
Reactivity of Enolate Ions
Aldehydes and Ketones with Water: Hydrate Formation
The formation of hydrates is a reversible reaction. Hydrate formation is influenced by steric and electronic factors accompanying the alkyl substituents on the carbonyl group: The rate of hydrate formation increases with a decrease in the number of alkyl groups attached to the carbonyl carbon. Hence,...
