Comparative study of the photocatalytic activity of g-C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical study,Journal of Computational Chemistry

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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
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-07-06 , DOI: 10.1002/jcc.27464
Dhilshada V N ₁ , Sabyasachi Sen ₂ , Mausumi Chattopadhyaya ₁

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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.

中文翻译：

g-C3N4/MN4（M = Mn、Fe、Co）光催化水分解反应活性的比较研究：理论研究

本研究中，g-C纳米复合材料3氮4 /明尼苏达4 （其中 M 是 Mn、Fe 和 Co）是使用先进的密度泛函理论 (DFT) 计算设计的。对g-C的几何形状、电子、光学性质、功函数、电荷转移相互作用和粘附能进行了全面分析3氮4 /明尼苏达4异质结构并得出 g-C 3氮4 /分4和g-C 3氮4 /CoN 4异质结比单个单元表现出更高的光催化性能。更好的光催化活性主要归因于两个事实； (i) g-C 的可见光吸收3氮4 /分4和g-C 3氮4 /CoN 4与孤立的类似物相比，界面更高，并且 (ii) g-C 中带隙能量显着增强3氮4 /分4和g-C 3氮4 /CoN 4异质结构显着限制了电子-空穴复合。 g-C的潜力3氮4 /明尼苏达4通过检查其用于水分解反应的带排列来评估异质结作为水分解反应的光催化剂。重要的是，虽然 MN 的电子和磁性4研究了系统，这是包含 MN 的第一个例子4石墨烯基材料（g-C 3氮4 ）用于研究光催化活性。最先进的 DFT 计算强调 g-C 3氮4 /分4和g-C 3氮4 /CoN 4异质结是半金属光催化剂，迄今为止仍受到限制。

更新日期：2024-07-06

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