Two-dimensional TiNBr as photocatalyst for overall water splitting

被引：0

作者：

Wang, Yatong ^{[1
,2
]}

Brocks, Geert ^{[2
,3
,4
]}

Tayran, Ceren ^{[1
,5
]}

Er, Sueleyman ^{[1
]}

机构：

[1] DIFFER, Dutch Inst Fundamental Energy Res, De Zaale 20, NL-5612 AJ Eindhoven, Netherlands

[2] Eindhoven Univ Technol, Dept Appl Phys, Mat Simulat & Modeling, NL-5600 MB Eindhoven, Netherlands

[3] Univ Twente, Fac Sci & Technol, Computat Chem Phys, NL-7500 AE Enschede, Netherlands

[4] Univ Twente, MESA Inst Nanotechnol, NL-7500 AE Enschede, Netherlands

[5] Gazi Univ, Fac Sci, Dept Phys, TR-06500 Ankara, Turkiye

来源：

PHYSICAL REVIEW MATERIALS | 2025年 / 9卷 / 02期

关键词：

CARRIER MOBILITY; TRANSITION; MONOLAYERS; HYDROGEN; EXCITATIONS; CRYSTAL; METALS; ATOMS; MOS2;

D O I：

10.1103/PhysRevMaterials.9.025802

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Two-dimensional (2D) Janus materials have gained increasing attention as water-splitting photocatalysts for hydrogen production. We use first-principles calculations to predict a stable 2D Janus T-TiNBr structure with strong near-ultraviolet sunlight absorption and band edges that align favorably with the water redox potentials for oxygen and hydrogen evolution. We show that the optical and electronic properties of T-TiNBr can be modulated to a certain extent by applying external uniaxial strain. Explicit calculations of the redox reactions reveal that solar-driven water splitting is viable at the N-side of T-TiNBr while the Br-side requires modifications such as vacancy creation, the application of an external potential, or adjustment of the pH conditions.

引用

页数：9

共 104 条

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