Density functional theory (DFT) is one of the most widely used methods in the field of computational materials and has become an important research method for photocatalytic heterojunctions. Based on the research progress of DFT in the field of photocatalytic heterojunctions, this review introduces three kinds of heterojunction modeling in detail as well as the problems encountered in the construction process and the solutions. It provides a comprehensive review of the calculation methods of important parameters related to photocatalytic heterojunctions. Comparison, analysis, and discussion were conducted on some functional selections and calculation results based on experimental data. Finally, the limitations and shortcomings of DFT in the field of photocatalytic heterojunctions are pointed out. This review will provide valuable guidance for the calculation and analysis of the performance of photocatalytic heterojunctions and help promote the wider application of DFT in the field of photocatalysis.

中文翻译：

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基于 DFT 的机理探索及其在光催化异质结中的应用


密度泛函理论 （DFT） 是计算材料领域应用最广泛的方法之一，已成为光催化异质结的重要研究方法。本文基于DFT在光催化异质结领域的研究进展，详细介绍了三种异质结建模，以及施工过程中遇到的问题和解决方案。本文对光催化异质结相关重要参数的计算方法进行了全面综述。根据实验数据对一些功能选择和计算结果进行了比较、分析和讨论。最后，指出了 DFT 在光催化异质结领域的局限性和不足。本文将为光催化异质结性能的计算和分析提供有价值的指导，有助于促进 DFT 在光催化领域的更广泛应用。