2024年2月常州大学低碳清洁能源与安全高效燃烧科研团队孙运兰教授课题组2021级硕士研究生蔡子洲同学在International Journal of Hydrogen Energy期刊发表了题为“Mechanism of interface modulation of g-C3N4/β-ZrNBr S-type heterojunction to enhance photocatalytic performance”的研究论文。

     通过组合二维 (2D) 材料创建异质结是增强性能的有效策略光催化效率。在这项工作中，采用密度泛函理论来模拟范德华由单层 g-C3N4 和单层 β-ZrNBr 组成的异质结。研究了析氧反应（OER）和析氢反应（HER）的电子能带构型、载流子迁移率和催化能力。双轴应变对带边缘位置和结构的影响还研究了 g-C3N4/β-ZrNBr 异质结的带形成。g-C3N4/β-ZrNBr 异质结中的电子的有效质量（me*/mo = 0.571）和空穴 (mh*/mo = − 2.667) 和空穴 (mh*/mo = − 2.667) 低于单层g-C3N4 (me*/mo = 1.995, mh*/mo = − 2.964)。预测g-C3N4/β-ZrNBr异质结具有比单层 g-C3N4 更高的载流子迁移率。对于 HER，g-C3N4/β-ZrNBr 异质结具有最低的吉布斯自由能（ΔGH*），中性条件下仅为0.081 eV。对于OER，g-C3N4/β-ZrNBr异质结可以在中性条件下发生自发反应。本研究提供了理论基础新型g-C3N4/β-ZrNBr异质结光催化材料的制备，为后续研究提供参考光催化水分解和其他光电应用。

    该论文第一作者蔡子洲同学是常州大学低碳清洁能源与安全高效燃烧团队2021级硕士研究生，常州大学是第一作者和通讯作者单位。

英文摘要：

  Creating heterojunctions by combining two-dimensional (2D) materials is an efficient strategy for enhancing photocatalytic efficiency. In this work, the density functional theory was employed to model a van der Waals heterojunction consisting of a monolayer of g-C₃N₄ and a monolayer of β-ZrNBr. The electronic band configurations, carrier mobility, and catalytic capabilities of the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) were investigated. The impact of biaxial strain on the band edge positions and structural band formations of the g-C₃N₄/β-ZrNBr heterojunction was also studied. The effective mass of electrons (me*/mo = 0.571) and holes (mh*/mo = − 2.667) in the g-C₃N₄/β-ZrNBr heterojunction is lower than that of a monolayer of g-C₃N₄ (me*/mo = 1.995, mh*/mo = − 2.964). It is predicted that the g-C₃N₄/β-ZrNBr heterojunction has a higher carrier mobility than a monolayer of g-C₃N₄. For the HER, the g-C₃N₄/β-ZrNBr heterojunction has a lowest Gibbs free energy (ΔG_H* ), only 0.081 eV under neutral conditions. For the OER, the g-C₃N₄/β-ZrNBr heterojunction can undergo spontaneous reactions under neutral conditions. This study provides a theoretical basis for the preparation of a novel g-C₃N₄/β-ZrNBr heterojunction photocatalytic material and serves as a reference for photocatalytic water splitting and other photoelectric applications.

图解摘要：

原文链接：https://doi.org/10.1016/j.ijhydene.2024.02.169.

撰稿：2021级硕士研究生蔡子洲    审核：朱宝忠