Zr₂Ge₂S₆单层中通过顺电-铁电相变实现相可调的光催化水分解：全面的理论研究
Phase Switchable Photocatalytic Water Splitting via a Paraelectric-Ferroelectric Transition in Zr2Ge2S6 Monolayer: A Comprehensive Theoretical Insights
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中文总结 AI 辅助
本研究通过第一性原理计算发现，Zr₂Ge₂S₆单层可通过顺电-铁电相变调控光催化水分解性能，其太阳能-氢能转换效率从顺电相的7.71%提升至铁电相的15.31%，为调控二维铁电材料光催化性能提供了有效策略。
中文摘要 AI 辅助
光催化水分解（PWS）是应对全球能源危机、生产可再生清洁氢燃料的有前景技术。尽管近期已提出大量二维材料作为潜在光催化剂，但因性能调控难题，调控光催化反应、提升能量转换效率的有效策略仍有限。本研究采用第一性原理计算，证明Zr₂Ge₂S₆单层的光催化活性与能量转换效率可通过顺电-铁电相变有效调控。该单层展现出优异的结构稳定性、良好的力学性能、合适的带隙、优化的带边位置及广谱光吸收。此外，铁电相下Zr₂Ge₂S₆单层具有更高的氧化电位，为光生空穴提供更强驱动力以促进氧析出反应（OER）；而顺电相则为光生电子提供更高的还原电位与驱动力，用于氢析出反应（HER）。太阳能-氢能转换效率也受相变显著影响，因载流子利用率提升，从顺电相的7.71%增至铁电相的15.31%。本理论研究不仅凸显铁电极化在光催化水分解中的关键作用，还为通过铁电开关调控二维铁电材料的光催化性能提供了有效策略。
英文摘要
Photocatalytic water splitting (PWS) is a promising technology for addressing the global energy crisis and producing renewable and clean hydrogen fuel. Although numerous 2D materials have recently been proposed as potential photocatalysts, effective strategies for regulating photocatalytic reactions and improving energy conversion efficiency remain limited due to performance regulation challenges. Here, using first-principles calculations, we demonstrate that the photocatalytic activity and energy conversion efficiency of a Zr2Ge2S6 monolayer can be effectively tuned through a paraelectric-ferroelectric phase transition. The Zr2Ge2S6 monolayer exhibits excellent structural stability, favorable mechanical properties, a suitable band gap, optimal band edge positions, and broad-spectrum light absorption. Moreover, the Zr2Ge2S6 monolayer exhibits a higher oxidation potential and a stronger driving force for photogenerated holes to promote oxygen evolution reaction (OER) in the ferroelectric phase. In contrast, the paraelectric phase provides photogenerated electrons with a greater reduction potential and driving force for hydrogen evolution reaction (HER). The solar-to-hydrogen conversion efficiency is also strongly influenced by the phase transition, increasing from 7.71% in the paraelectric phase to 15.31% in the ferroelectric phase because of the improved carrier utilization. Our theoretical investigation not only highlights the crucial role of ferroelectric polarization in photocatalytic water splitting but also provides an effective strategy for tuning the photocatalytic properties of 2D ferroelectric materials through ferroelectric switching.
发表机构
- University of Rajshahi（拉杰沙希大学）
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