直接Z-scheme水分解光催化Janus-WSSe/HfZrCO2 vdW异质结构的研究：第一性原理计算

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-04-17 DOI:10.1016/j.comptc.2025.115243

Shizhuo Wang , Yifan Ma , Xuechao Feng , Yang Yang , Luogang Xie , Shiquan Feng

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引用次数: 0

摘要

由于保留了强氧化还原活性位点，二维 Z 型异质结构在光催化水分离制氢方面表现出许多优势。本文以 Janus-WSSe 和 HfZrCO2 单层为基础，设计了 24 种范德华（vdW）WSe2/HfZrCO2 异质结构，并筛选出一种最有可能用作光催化水分离的 Z 型异质结构（HS）进行进一步研究。然后，通过第一性原理计算，详细研究了该异质结构的稳定性、电子和光学性质以及光催化分水机理。研究结果表明，无论在中性还是酸性环境中，它都是一种很有前途的 Z 型光催化剂。

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Study of direct Z-scheme water splitting photocatalytic Janus-WSSe/HfZrCO2 vdW heterostructures: First principles calculations

Due to the retention of the strong redox active sites, 2D Z-scheme heterostructures exhibit many advantages in photocatalytic water splitting for hydrogen production. In this paper, based on Janus-WSSe and HfZrCO₂ monolayers, we designed 24 van der Waals (vdW) WSe₂/HfZrCO₂ heterostructures, and selected out one Z-scheme heterostructure (HS) that most likely to serve as a water splitting photocatalyst for further study. Then, through first principles calculations, the stability, electronic and optical properties and photocatalytic water splitting mechanism for the HS were studied in detail. The results show that it is a promising Z-scheme water splitting photocatalyst in both neutral and acidic environments.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.