不同克雷索尔在比斯木上的吸附行为:DFT研究
Ukkasha Iqrar1, Usman Masood1, Saleh S Alarfaji2
1Department of Physics, The Islamia University of Bahawalpur Rahim Yar Khan Campus Bahawalpur Pakistan ui939msc@gmail.com usmanmasoodahmed@gmail.com Muhammad.isa@iub.edu.pk.
RSC advances
|June 12, 2024
概括
比斯穆有效吸附废水中的化合物. 由于其接近性和高能量的原因,双A具有最强的吸附性,这表明它具有稳定的污染物去除潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 环境化学环境化学
- 计算化学的计算化学
背景情况:
- 废水通常含有持久的化合物.
- 消除这些污染物的有效方法对于环境保护至关重要.
研究的目的:
- 用第一原理计算来研究烯化合物对比斯木的吸附.
- 了解吸附机制,并确定最有效地吸附的化合物.
主要方法:
- 基于密度函数理论 (DFT) 的第一原则计算被采用.
- 吸附能量,原子距离和电子特性被计算出来.
主要成果:
- 比斯穆对不同的化合物表现出不同的吸附特性.
- 双A在原子距离最小 (4.00 Å) 和吸附能量最高 (12.8509 eV) 的情况下表现出最强的吸附.
- 电子特性和电荷转移分析证实了双A吸附的稳定性和强度.
结论:
- 比斯穆是吸附废水中的污染物的一个有希望的材料.
- 吸附过程是稳定的,特别是对于双A,具有显著的电荷转移表明强大的结合.
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