Disorder–order structure of a-CeO2/SnFe2O4 heterojunction with enhanced exciton dissociation for the NIR-driven photocatalysis

Jiang, Hao; Yan, Mei; Chen, Hao; Fu, Yutuo; Guo, Chongshen

doi:10.1016/j.cej.2024.155598

Chemical Engineering Journal

2024

DOI: 10.1016/j.cej.2024.155598

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Disorder–order structure of a-CeO2/SnFe2O4 heterojunction with enhanced exciton dissociation for the NIR-driven photocatalysis

Hao Jiang,

Mei Yan,

Hao Chen

et al.

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DFT-Based Mechanistic Exploration and Application in Photocatalytic Heterojunctions

Zhao,

Xiao,

Yao

et al. 2024

J. Chem. Theory Comput.

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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.

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DFT-Based Mechanistic Exploration and Application in Photocatalytic Heterojunctions

Zhao,

Xiao,

Yao

et al. 2024

J. Chem. Theory Comput.

View full text Add to dashboard Cite

show abstract

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Disorder–order structure of a-CeO2/SnFe2O4 heterojunction with enhanced exciton dissociation for the NIR-driven photocatalysis

Cited by 1 publication

References 63 publications

DFT-Based Mechanistic Exploration and Application in Photocatalytic Heterojunctions

DFT-Based Mechanistic Exploration and Application in Photocatalytic Heterojunctions

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