| 引用本文格式: Wang Qun,Zhou Nai-Wu,Zhao Hong-Lin,Deng Yi-Ming,Shan Zheng-Li,Yang Zhi-Hao,Deng Liang-Ping,Mei Qing-Gang,Sun Yu-Xi. Adsorption mechanism of metal-doped phosphorenes on methylene blue: a DFT-D study [J]. J. At. Mol. Phys., 2025, 42: 031008 (in Chinese) [王群,周乃武,赵虹林,邓壹铭,单正莉,杨志豪,邓良平,梅青刚,孙玉希. 金属掺杂的磷烯对亚甲基蓝的吸附机理: DFT-D研究 [J]. 原子与分子物理学报, 2025, 42(3): 031008] |
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| 金属掺杂的磷烯对亚甲基蓝的吸附机理: DFT-D研究 |
| Adsorption mechanism of metal-doped phosphorenes on methylene blue: a DFT-D study |
| 摘要点击 124 全文点击 45 投稿时间：2023-08-27 修订日期：2023-09-20 |
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| DOI编号
10.19855/j.1000-0364.2025.031008 |
| 中文关键词
亚甲基蓝 色散力校正的密度泛函理论 磷烯 掺杂磷烯. |
| 英文关键词
Methylene blue Density functional theory of dispersion force correction Phosphorene Doped phosphorene. |
| 基金项目
四川省普教科研资助金重点课题(SCJG21A020); 四川省教育厅、高校思想政治工作队伍培训研修中心（西南交通大学）思想政治教育研究课题（高校辅导员专项）(CJSFZ22-26)；2022年度绵阳市社科联“绵阳师院专项”课题(MYSY2022YB07); 2023年绵阳职业教育研究中心科研项目(MYZJ2023YB028 ); 绵阳师范学院校级一流本科课程(Mnu-JY220012);绵阳师范学院校级“课程思政”示范课程(Mnu-JY2031); 绵阳师范学院2023年度大学生创新创业计划训练项目(2023121, 2023137, 2023267)；四川省大学生创新创业计划训练项目(S202310639099X, S202310639048). |
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| 中文摘要
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| 随着工业的发展, 染料废水对人类和环境的危害愈加显著, 其中偶氮类的亚甲基蓝这种染料废水不仅色度大, 而且难以降解. 因此设计一种高效且灵敏的吸附剂来去除亚甲基蓝对人类和环境的危害是亟须解决的问题. 本研究利用基于色散力校正的密度泛函理论(DFT-D)的第一性原理方法探索了本征及掺杂磷烯吸附剂对亚甲基蓝的吸附机理, 并详细考察了本征及掺杂Al, Ca, Ti和Fe金属原子后的磷烯对亚甲基蓝吸附的影响. 研究结果表明亚甲基蓝初始构型会影响磷烯对其吸附, 当亚甲基蓝平躺于磷烯表面时有较大的吸附, 且金属原子掺杂显著地影响其对亚甲基蓝的吸附能力, 掺杂金属原子均增大了磷烯对亚甲基蓝的吸附. 其中吸附能力是Fe掺杂磷烯>Ca掺杂磷烯>Ti掺杂磷烯>Al掺杂磷烯. 研究结论对于亚甲基蓝的处理带来了新的指导方向, 有望为相关染料废水的检测和去除提供有意义的理论参考. |
| 英文摘要
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| With the development of industry, the harm of dye waste water to human and the environment is more and more significant, among which the azo methylene blue dye waste water not only has large chroma, but also is difficult to degrade. Therefore, it is an urgent problem to design an efficient and sensitive adsorbent to remove the harm of methylene blue to human and environment. In this study, the first principles method based on density functional theory of dispersion force correction (DFT-D) was used to explore the adsorption mechanisms of intrinsic and doped phosphorene adsorbents on methylene blue, and the effects of intrinsic and doped Al, Ca, Ti and Fe metal atoms on the adsorption capacity of methylene blue was investigated in detail. The results showed that the initial configuration of methylene blue affects the adsorption of phosphorene. When methylene blue lays flat on the phosphorene surface, the adsorption of methylene blue is larger. Moreover, doping of metal atom significantly affects the adsorption of methylene blue, and doping of metal atom increases the adsorption of methylene blue. The adsorption capacity is Fe-doped phosphorene＞Ca-doped phosphorene＞Ti doped phosphorene＞Al doped phosphorene. The conclusion of this study brings a new direction for the treatment of methylene blue and is expected to provide some meaningful theoretical guidance for the detection and removal of dye waste water. |
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