2D Metal-Free BSi5 with an Intrinsic Metallicity and Remarkable HER Activity
The Journal of Physical Chemistry Letters(2023)
摘要
One of the most urgent and attractive topics in electrocatalytic water splitting is the exploration of high-performance and low-cost catalysts. Herein, we have proposed three fresh two-dimensional nanostructures (BSi5, BSi4, and BSi3) with inherent metallicity contributed by delocalized pi electrons based on first-principles calculations. Their planar atoms arrangement, akin to graphene, is in favor of the availability of active atoms and H adsorption/deadsorption. Among them, the BSi5 monolayer shows the best HER activity, even superior to a commercial Pt catalyst. Moreover, its extraordinary HER activity can be maintained under high H coverage and large biaxial strain, mainly originating from the fact that B 2p z orbital electrons are responsible for the B-H interaction. Further analysis reveals that there appears to be a linear correlation between the magnitude of B 2p z DOS at the Fermi level and Gibbs free energy in both three proposed nanostructures and five hypothetical B-Si nanostructures. Our work represents a significant step forward toward the design of metal-free HER catalysts.
更多查看译文
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要