Computational study of the photocatalytic water splitting performance of two-dimensional PdSeO3

被引：0

作者：

Li, Hui ^{[1
]}

Xu, Chao ^{[1
]}

Hu, Huanping ^{[1
]}

Dai, Fei ^{[1
]}

Fang, Wenyu ^{[2
]}

机构：

[1] Jiangxi Polytech Univ, Jiujiang 332007, Peoples R China

[2] Hubei Univ Sci & Technol, Sch Math & Stat, Xianning 437100, Peoples R China

来源：

INORGANIC CHEMISTRY COMMUNICATIONS | 2025年 / 178卷

关键词：

Photocatalytic water splitting; Band edge; Electronegativity; PdSeO3;

D O I：

10.1016/j.inoche.2025.114510

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Hydrogen production through photocatalytic water splitting plays an active role in the development of sustainable energy, and two-dimensional materials offer considerable advantages in this domain. In this study, we reveal that two-dimensional PdSeO3 is a promising material for water splitting, exhibiting excellent stability and functioning as an indirect bandgap semiconductor with a bandgap of 2.92 eV. The monolayer demonstrates remarkable flexibility with a low Young's modulus ranging from 19.16 to 22.16 N/m. Besides, its band gap center is positioned at -5.46 eV, with suitable band edges at -4.00 eV and -5.46 eV, respectively. Additionally, the monolayer displays a strong optical absorption coefficient of similar to 10(5) cm(-1), covering both ultraviolet and a portion of visible light, with a solar-to-hydrogen efficiency of 8 %. Lastly, we estimate the band edges using the absolute electronegativity method, revealing that this approach can significantly underestimates both the band edge and PWS performance.

引用

页数：7