密度函数理论对功能化MOF中Cd2+的结合能量的溶剂效应的洞察
1Chemical Engineering Faculty, Industrial University of Ho Chi Minh City 700000 Vietnam Vu.hoa88@gmail.com.
RSC advances
|November 28, 2025
概括
溶剂的选择显著影响金属有机框架 (MOFs) 的去除. 碳基功能化MOF在溶剂中表现出强烈的结合,指导有效的修复吸收剂的设计.
科学领域:
- 环境化学环境化学
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 水中的污染是一个主要的环境问题.
- 金属有机框架 (MOFs) 在去除方面表现有前途.
- 了解溶剂对MOF-结合的影响对于吸附剂设计至关重要.
研究的目的:
- 调查溶剂环境对离子 (Cd2+) 结合能与功能化MOFs的影响.
- 为设计可适应各种工业废水成分的MOF吸附剂提供理论指导.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 使用了SMD隐式溶解模型和M06-2X函数与def2-TZVP基础集.
- 在水,乙醇,甲醇和乙二中对Cd2+与四个功能组 (-NH2, -OH, -COOH, -NO2) 的结合进行系统的研究.
主要成果:
- 溶剂极性显著影响Cd2+结合热力学;结合在水中比乙二弱68-72%.
- 碳基功能化MOF在所有测试溶剂中表现出卓越的性能,其结合能从-156.8 kcal mol-1 (水) 到198.5 kcal mol-1 (乙二) 之间.
- 天然键轨道 (NBO) 分析显示,由于键网络稳定了协调状态,原始溶剂中的电荷转移更大.
结论:
- 溶剂效应对于修复中的MOF性能至关重要.
- 碳基功能化MOF在各种溶剂环境中具有高度有效性.
- 结合能和溶剂极性之间的确定的预测关系使MOF吸附剂的合理设计能够用于特定的工业废水处理应用.
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