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作为可见光驱动的水分裂的有希望的光催化剂的二维AlN/TMO范德瓦尔斯异质连接

Ji Tao¹, Liang Xu^1,2,3, Can Li¹

¹Nanchang Key Laboratory for Advanced Manufacturing of Electronic Information Materials and Devices, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang 330013, China. s.xiong@jxust.edu.cn.

Physical chemistry chemical physics : PCCP

|November 8, 2023

概括

这项研究探讨了通过光催化水分解有效生产的AlN/TMO异质连接. 作为一个稳定,低成本的光催化剂候选者,AlN/WO2异质连接显示出希望.

科学领域:

材料科学材料科学材料科学
物理化学物理化学
计算化学计算化学

背景情况:

开发高效,具有成本效益的光催化剂对于可持续的生产至关重要.
过渡金属氧化物 (TMO) 和宽带间隙材料为光催化提供了潜力.
异质连接可以通过改善电荷分离来提高光催化性能.

研究的目的:

研究AlN/TMO异质连接 (AlN/MoO2和AlN/WO2) 的光催化特性.
为了确定高效和低成本的光催化剂用于水分裂.
为设计新型光催化材料提供理论见解.

主要方法:

使用第一原则计算来研究AlN/TMO异质连接.
最初的分子动力学 (AIMD),声子频谱和弹性常数被用来评估稳定性.
计算了电子带结构和载波流动性.

主要成果:

AlN/MoO2 (1.55 eV) 和AlN/WO2 (1.99 eV) 异质连接显示II型带对齐,促进电荷分离.
AlN/MoO2 显示出优越的载体流动性 (电子: 250.05 厘米2 V-1 S-1,孔: 45,467.07 厘米2 V-1 S-1).
AlN/WO2显示出优异的演化反应 (HER) 性能 (-0.07 eV),表明水分裂的可能性.

结论:

在热力学,动力学和机械上,AlN/TMO异质连接是稳定的.
AlN/WO2异质连接是光催化水分裂的有希望的候选者,因为它具有合适的带间隙和出色的 HER.
这项研究有助于对TMO和用于光催化剂设计的宽带差距材料的理论理解.

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