相关实验视频

Updated: Jun 20, 2026

Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials

Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials

Published on: May 15, 2015

在原始和功能化的SWCNT上通过H₂O的吸附和解离产生和储存气:一种DFT方法

Aqsa Aleem¹, Fouzia Perveen²

¹School of Interdisciplinary Engineering & Sciences (SINES), National University of Sciences and Technology (NUST), Sector H-12, Islamabad, 44000, Pakistan.

Journal of molecular modeling

|September 5, 2023

概括

用2 - 氨基3 - 乙烯胺提升单壁碳纳米管 (SWCNTs) 的功能,可以增强的储存. 这种方法通过在SWCNTs上创建Stone-Wales缺陷来增加的生产和储存能力.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
纳米技术纳米技术

背景情况:

在原始和功能化的单壁碳纳米管 (SWCNTs) 上研究 (H2O) 吸附,用于的生产和储存.
检查尺寸 (2,4), (5,5) 和 (6,0) 的SWCNTs,用碳酸和2-氨基3-乙二胺功能化.
分析各种H2O方向的吸附能量,结构和电子参数.

研究的目的:

评估功能化对SWCNTsH2O吸附和储能能力的影响.
为了比较碳酸和2 - 氨基3 - 乙二烯功能化的有效性.
探索斯通威尔斯缺陷在增强的生产和储存中的作用.

主要方法:

使用第一个原则密度函数理论 (DFT) 计算与ADF (2018) 建模套件.
使用PBE函数与双泽塔 (DZ) 基础为交换相关性 (XC) 设置.
使用阿沃加德罗软件和SCM:ADF设计和优化SWCNT,进行几何优化,单点能量和频率计算.

主要成果:

与原始和酸功能化的SWCNT相比,2-氨基-3-乙二烯功能化为H2O分裂产生了更有利的吸附能量.
计算的吸附常数 (Kad) 证实了功能化的SWCNTs具有更强的结合相互作用.
30个H2O分子的气储存能力达到7.17%的重量,而斯通-威尔士缺陷形成增加了储存能力.

结论:

用2-氨基-3-乙二二烯的功能化显著改善了SWCNTs上的吸附和储存.
在H2O吸附后形成石威尔士缺陷是提高的生产和储存的关键因素.
功能化和缺陷的SWCNT显示出对气体储存的有希望的应用.

关键词:

在DFT研究中,研究人员研究了DFT.功能化的SWCNT.的生产生产的生产.斯通威尔士 (SW) 缺陷水的分裂,就是水的分裂.

更多相关视频

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions

Published on: August 17, 2016

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

Synthesis 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

Lewis Structures of Molecular Compounds and Polyatomic Ions

Lewis Structures of Molecular Compounds and Polyatomic Ions

To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:

¹³C NMR: ¹H–¹³C Decoupling

¹³C NMR: ¹H–¹³C Decoupling

The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...