DFT-Based Mechanistic Exploration and Application in Photocatalytic Heterojunctions

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: 20(22), P. 9770 - 9786

Published: Nov. 7, 2024

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

Language: Английский

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Recent advances incorporating conductive cotton for applications in Sensors, Optoelectronics, and energy Harvesting: A review

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 113876 - 113876

Published: Jan. 1, 2025

Language: Английский

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Enhanced Interfacial Charge Transfer and Ross Formation by Oxygen Vacancies-Rich S-Scheme Heterojunction for Efficient Photocatalytic Degradation of Tetracycline in Low-Power Led Light

Published: Jan. 1, 2025

Language: Английский

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Effective degradation of phenol using magnetic MoS2/SnFe2O4 composite activated peroxysulfate: mechanism study and catalytic performance evaluation

Journal of environmental chemical engineering, Journal Year: 2025, Volume and Issue: unknown, P. 116731 - 116731

Published: April 1, 2025

Language: Английский

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Hollow sphere CeO2@t-BiVO4/m-BiVO4 with synergistic heterojunction and heterophase junction for enhanced photocatalytic redox ability

Journal of Rare Earths, Journal Year: 2025, Volume and Issue: unknown

Published: April 1, 2025

Language: Английский

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