Dhilshada. V. N, Sabyasachi Sen, Mausumi Chattopadhyaya
{"title":"g-C3N4/MN4(M = Mn、Fe、Co)光催化活性在水分离反应中的比较研究:理论研究。","authors":"Dhilshada. V. N, Sabyasachi Sen, Mausumi Chattopadhyaya","doi":"10.1002/jcc.27464","DOIUrl":null,"url":null,"abstract":"<p>In this study, nanocomposites of g-C<sub>3</sub>N<sub>4</sub>/MN<sub>4</sub> (where M is Mn, Fe and Co) have been designed using advanced density functional theory (DFT) calculations. A comprehensive analysis was conducted on the geometry, electronic, optical properties, work function, charge transfer interaction and adhesion energy of the g-C<sub>3</sub>N<sub>4</sub>/MN<sub>4</sub> heterostructures and concluded that g-C<sub>3</sub>N<sub>4</sub>/FeN<sub>4</sub> and g-C<sub>3</sub>N<sub>4</sub>/CoN<sub>4</sub> heterojunctions exhibit higher photocatalytic performance than individual units. The better photocatalytic activity can be attributed mainly by two facts; (i) the visible light absorption of both g-C<sub>3</sub>N<sub>4</sub>/FeN<sub>4</sub> and g-C<sub>3</sub>N<sub>4</sub>/CoN<sub>4</sub> interfaces are higher compared to its isolated analogs and (ii) a significant enhancement of band gap energy in g-C<sub>3</sub>N<sub>4</sub>/FeN<sub>4</sub> and g-C<sub>3</sub>N<sub>4</sub>/CoN<sub>4</sub> heterostructures limited the electron–hole recombination significantly. The potential of the g-C<sub>3</sub>N<sub>4</sub>/MN<sub>4</sub> heterojunctions as a photocatalyst for the water splitting reaction was assessed by examining its band alignment for water splitting reaction. Importantly, while the electronic and magnetic properties of MN<sub>4</sub> systems were studied, this is the first example of inclusion of MN<sub>4</sub> on graphene-based material (g-C<sub>3</sub>N<sub>4</sub>) for studying the photocatalytic activity. The state of the art DFT calculations emphasis that g-C<sub>3</sub>N<sub>4</sub>/FeN<sub>4</sub> and g-C<sub>3</sub>N<sub>4</sub>/CoN<sub>4</sub> heterojunctions are half metallic photocatalysts, which is limited till date.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"45 30","pages":"2518-2529"},"PeriodicalIF":3.4000,"publicationDate":"2024-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comparative study of the photocatalytic activity of g-C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical study\",\"authors\":\"Dhilshada. V. 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The better photocatalytic activity can be attributed mainly by two facts; (i) the visible light absorption of both g-C<sub>3</sub>N<sub>4</sub>/FeN<sub>4</sub> and g-C<sub>3</sub>N<sub>4</sub>/CoN<sub>4</sub> interfaces are higher compared to its isolated analogs and (ii) a significant enhancement of band gap energy in g-C<sub>3</sub>N<sub>4</sub>/FeN<sub>4</sub> and g-C<sub>3</sub>N<sub>4</sub>/CoN<sub>4</sub> heterostructures limited the electron–hole recombination significantly. The potential of the g-C<sub>3</sub>N<sub>4</sub>/MN<sub>4</sub> heterojunctions as a photocatalyst for the water splitting reaction was assessed by examining its band alignment for water splitting reaction. Importantly, while the electronic and magnetic properties of MN<sub>4</sub> systems were studied, this is the first example of inclusion of MN<sub>4</sub> on graphene-based material (g-C<sub>3</sub>N<sub>4</sub>) for studying the photocatalytic activity. 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Comparative study of the photocatalytic activity of g-C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical study
In this study, nanocomposites of g-C3N4/MN4 (where M is Mn, Fe and Co) have been designed using advanced density functional theory (DFT) calculations. A comprehensive analysis was conducted on the geometry, electronic, optical properties, work function, charge transfer interaction and adhesion energy of the g-C3N4/MN4 heterostructures and concluded that g-C3N4/FeN4 and g-C3N4/CoN4 heterojunctions exhibit higher photocatalytic performance than individual units. The better photocatalytic activity can be attributed mainly by two facts; (i) the visible light absorption of both g-C3N4/FeN4 and g-C3N4/CoN4 interfaces are higher compared to its isolated analogs and (ii) a significant enhancement of band gap energy in g-C3N4/FeN4 and g-C3N4/CoN4 heterostructures limited the electron–hole recombination significantly. The potential of the g-C3N4/MN4 heterojunctions as a photocatalyst for the water splitting reaction was assessed by examining its band alignment for water splitting reaction. Importantly, while the electronic and magnetic properties of MN4 systems were studied, this is the first example of inclusion of MN4 on graphene-based material (g-C3N4) for studying the photocatalytic activity. The state of the art DFT calculations emphasis that g-C3N4/FeN4 and g-C3N4/CoN4 heterojunctions are half metallic photocatalysts, which is limited till date.
期刊介绍:
This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.