Abstract
The detailed density functional theory calculations were performed to investigate the structures and hydrogen evolution reaction (HER) catalytic activities of pristine and defective bulk GeP3 systems, which has a unique structure formed by the stacking of monolayer. The (1), (003) and (12) facets are the possible exposed surfaces, among which the former two surfaces can be more stable, in view of more favorable surface energy. All these possible exposed surfaces have very small free energy values of H* (even over a wide range of θ H* coverage). Coupled with the excellent conductive capability, therefore, bulk GeP3 system can exhibit good HER catalytic activity, where the top sites over P/Ge atoms can serve as the most active sites. Furthermore, we proposed an effective strategy through introducing the P or Ge monovacancy to further enhance the HER activity of GeP3 system, where not only the original active sites maintain high activity, but also some new active sites are generated around the defects. Moreover, the reason for the high HER catalytic activity has been analyzed in detail. Obviously, all these intriguing findings will contribute to the design of low-cost and high-performance GeP-based HER electrocatalysts in the near future.
Published Version
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