Type-II Weyl fermion induced hydrogen adsorption in a two-dimensional electride [Ca2N](+)center dot e(-)
JOURNAL OF MATERIALS CHEMISTRY A(2022)
摘要
Electrides, in which excess electrons are weakly bounded by the lattice interstitial position, are suitable for achieving topological states. The topological properties of electrides give rise to a boost to their practical applications, e.g. catalytic field. Here, based on first-principles calculations, we discover that the two-dimensional (2D) electride [Ca2N](+)center dot e(-) has three pairs of type-II Weyl fermions in its low-energy region, resulting in Fermi arcs at its boundary. Remarkably, the topological nature of [Ca2N](+)center dot e(-) plays a significant role in hydrogen adsorption, which resolves the controversy over the mechanism of hydrogen adsorption in [Ca2N](+)center dot e(-). To be specific, we can tune the adsorption energy by the number of layers, the concentrations of electrons/holes, and strain. Furthermore, we discover a positive correlation between robust type-II Weyl fermion and adsorption energy. Such a close relationship between the type-II Weyl points and adsorption energy is useful in the application of the electride [Ca2N](+)center dot e(-), providing new insight into the study of hydrogen adsorption in electrides.
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