Abstract
The reaction activity of catalysts is strongly depended on the surface atomic reconfiguration and their electronic occupation. However, the relationship between surface electronic reconfiguration induced by dual-metal hybridization in layered Bi2SeO2 and their hydrogen evolution reaction (HER) still need to be understood. Comprehensive density functional theory (DFT) calculations disclose that the implanted magnetic Fe and Co atoms can rearrange the electronic occupation of Bi2SeO2 surface through orbital interaction and charge transfer, in which partial 6s lone pair electrons of the Bi3+cation is transferred into half-filled dopants. The electronic reconfiguration can disorder the spatial distribution of Bi3+ cation, leading to a higher HER activity and carrier transfer. This work provides a new insight into engineering surface atomic reconfiguration and catalytic activity.
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