空位缺陷
材料科学
焓
催化作用
氢
阳离子聚合
晶体缺陷
密度泛函理论
热力学
结晶学
物理化学
计算化学
物理
化学
量子力学
高分子化学
生物化学
作者
Tarik Ouahrani,Reda M. Boufatah,Mohammed Benaïssa,Ángel Morales‐García,Michaël Badawi,Daniel Errandonea
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2023-02-17
卷期号:7 (2)
被引量:19
标识
DOI:10.1103/physrevmaterials.7.025403
摘要
The challenges imposed by climate change require the continued improvement and identification of materials for the development of green technologies. Point defect engineering is a promising technology for producing green hydrogen by taking advantage of catalytic hydrogen evolution reactions. In this work, we investigate the role of anionic and cationic vacancy point defects, as well as the nature of the active sites, in the catalytic activation of ${\mathrm{Cu}}_{2}{\mathrm{WS}}_{4}$ single layers. The stability of the pristine and defective structures of ${\mathrm{Cu}}_{2}{\mathrm{WS}}_{4}$ has been thoroughly investigated using density-functional theory calculations. A deep analysis of the formation enthalpy indicates that the Cu vacancy is the chemically most favorable vacancy. However, the calculated adsorption energy indicates that the presence of such vacancies slightly enhances the hydrogen evolution reaction. In contrast, the formation of an S vacancy considerably magnifies the same reaction in ${\mathrm{Cu}}_{2}{\mathrm{WS}}_{4}$ single layers.
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