Sr $_3$ CrN $_3$的超低Work Function
Ultralow Work Function of the Electride Sr$_3$CrN$_3$
摘要：
电子化物具有价电子，占据晶体结构中的自由空间，使其更容易提取。这一特性可用于催化通常需要高温高压环境的重要反应，如氨合成。本文用密度泛函理论研究了一维无序Sr $_3$ CrN $_3$的间隙电子行为。我们发现，体积过剩电子密度持续引入表面终端，垂直于一维自由电子通道的晶体终端是高度稳定的，我们证实了一个非常低的功函数与混合功能的方法。结果表明，Sr $_3$ CrN $_3$具有可接近、定向和可提取的自由电子密度，是一种潜在的重要新型催化剂。
英文摘要：
Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. This feature can be used in catalysis for important reactions that usually requires a high-temperature and high-pressure environments, such as ammonia synthesis. In this paper, we use density functional theory to investigate the behaviour of interstitial electrons of the 1-dimensional electride Sr$_3$CrN$_3$. We find that the bulk excess electron density persists on introduction of surface terminations, that the crystal termination perpendicular to the 1D free-electron channel is highly stable and we confirm an extremely low work function with hybrid functional methods. Our results indicate that Sr$_3$CrN$_3$ is a potentially important novel catalyst, with accessible, directional and extractable free electron density.
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