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 require 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 Sr3CrN3. 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 Sr3CrN3 is a potentially important novel catalyst, with accessible, directional and extractable free electron density.
Cuicui Wang, Miaoting Xu, Keith T Butler, Lee A Burton. Ultralow work function of the electride Sr3CrN3. Physical chemistry chemical physics : PCCP. 2022 Apr 13;24(15):8854-8858
PMID: 35356953
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