关于不同有机硫化物在化纳米板上吸附的密度函数理论研究
Zhengjian Hou1, Xufeng Lin1,2, Ke Wu3
1College of Chemistry and Chemical Engineering, China University of Petroleum (East China) Qingdao 266580 China hatrick2009@upc.edu.cn hxmals@upc.edu.cn +86-532-86981975.
RSC advances
|November 1, 2023
概括
密度函数理论计算显示,六角化通过物理相互作用有效吸附硫化合物,如甲乙醇和烯衍生物,主要由范德瓦尔斯力驱动,帮助未来的吸附剂开发进行脱硫.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 表面科学是一门学科.
背景情况:
- 六角化 (h-BN) 由于其独特的特性,是各种应用的有希望的材料.
- 有效地去除硫化合物对于环境保护和工业过程如燃料炼油至关重要.
研究的目的:
- 为了研究甲乙醇 (MT),二烯 (T),二烯 (BT) 和二二烯 (DBT) 在h-BN表面上的吸附行为.
- 阐明吸附机制,并确定首选的吸附部位和配置.
- 了解范德瓦尔斯力和π-π相互作用在吸附过程中的作用.
主要方法:
- 用密度函数理论 (DFT) 的计算来建模吸附过程.
- 分析包括吸附能量的计算,吸附形状,能量分解,自然人口分析 (NPA) 和静电潜力 (ESP) 分析.
主要成果:
- 在h-BN上吸附MT,T,BT和DBT的特点是物理相互作用,吸附能量从-6到-21kcal/mol不等.
- 硫化合物优先吸附于h-BN的中心B原子,与表面平行.
- 范德瓦尔斯力,特别是芳硫化物 π-π 相互作用,主导吸附,吸附能量与环数相反相关.
结论:
- DFT计算提供了对硫化合物的h-BN吸附的洞察力,突出了范德瓦尔斯力的重要性.
- 这些发现有助于更深入地了解吸附脱硫机制.
- 这项研究有助于合理设计基于h-BN的先进吸附剂,以有效地去除硫.
相关概念视频
03:24Hybridization of Atomic Orbitals I
47.2K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
47.2K
02:55Exceptions to the Octet Rule
28.3K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
28.3K
02:52VSEPR Theory and the Basic Shapes
68.4K
Overview of VSEPR Theory
68.4K
02:26Preparation and Reactions of Sulfides
4.9K
Sulfides are the sulfur analog of ethers, just as thiols are the sulfur analog of alcohol. Like ethers, sulfides also consist of two hydrocarbon groups bonded to the central sulfur atom. Depending upon the type of groups present, sulfides can be symmetrical or asymmetrical. Symmetrical sulfides can be prepared via an SN2 reaction between 2 equivalents of an alkyl halide and one equivalent of sodium sulfide.
4.9K