外磁场对金属掺杂二氧化钛光催化性能影响的密度泛函理论研究

IF 2.9 4区 工程技术 Q1 MULTIDISCIPLINARY SCIENCES
Pengsheng Liu, Xiaoan Mao
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引用次数: 0

摘要

在0.1 T磁场(MF)下,对自制纯TiO2、Fe/TiO2、Co/TiO2、Cr/TiO2、Cu/TiO2和Mn/TiO2进行了亚甲基蓝降解试验。Fe/TiO2表现出最大的改善,对纯Cu -和Mn -掺杂的样品有中等程度的影响,而Co -和Cr -掺杂则降低了降解。利用DFT+U (PBE泛函,VASP代码)计算探讨机制。当过渡金属掺杂到晶格中时,DOS模式显示出明显的自旋极化,不同程度的带隙减小和带隙区域内新带的引入。电荷密度图表明,掺杂过渡金属可以形成新的复合中心,抑制电子和空穴的复合。光学性质模拟通过介电函数估计光催化性能,Cu/TiO2具有最高的介电常数,表明其具有优越的光吸收潜力。根据自旋密度结果,Cu/TiO2、Fe/TiO2和Mn/TiO2受外磁场影响的电位最高,这与外磁场存在下光降解增强的实验结果一致。本研究旨在从电子水平上阐明外磁场对光催化作用的机理。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Density Functional Theory Study on the Impact of External Magnetic Fields on the Photocatalytic Properties of Metal‐Doped Titanium Dioxide
Home‐made pure TiO2, Fe/TiO2, Co/TiO2, Cr/TiO2, Cu/TiO2 and Mn/TiO2 were tested for methylene blue degradation under UV light with a 0.1 T magnetic field (MF). Fe/TiO2 showed the greatest improvement, with moderate effects for pure, Cu‐ and Mn‐doped samples, while Co‐ and Cr‐doping reduced degradation. Mechanisms were explored using DFT+U (PBE functional, VASP code) computation. DOS patterns indicates noticeable spin polarization as transition metals are doped into lattice and various degrees of bandgap decrease and the introduction of new bands within the bandgap region. The charge density patterns indicated that the doped transition metals can form new recombination centers to inhibit the electron and hole recombination. Optical properties simulations estimated photocatalytic performance through dielectric function, Cu/TiO2 stands out with the highest dielectric constant, suggesting its superior potential for light absorption. According to the spin density results, Cu/TiO2, Fe/TiO2, and Mn/TiO2 showed the highest potential of being affected by an external magnetic field, consistent with the experimental findings of enhanced photo degradation in the presence of an external MF. This research aims to elucidate the mechanisms of the external magnetic field effect on photocatalysis at the electron level.
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来源期刊
Advanced Theory and Simulations
Advanced Theory and Simulations Multidisciplinary-Multidisciplinary
CiteScore
5.50
自引率
3.00%
发文量
221
期刊介绍: Advanced Theory and Simulations is an interdisciplinary, international, English-language journal that publishes high-quality scientific results focusing on the development and application of theoretical methods, modeling and simulation approaches in all natural science and medicine areas, including: materials, chemistry, condensed matter physics engineering, energy life science, biology, medicine atmospheric/environmental science, climate science planetary science, astronomy, cosmology method development, numerical methods, statistics
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