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Nitrogen reduction reaction (NRR) plays an important role in chemical industry, so it is significant to develop low-cost and efficient electrocatalysts for nitrogen fixation instead of the traditional Haber-Bosch process. In this paper, the electrocatalytic performance of various single atoms doped on two-dimensional metal diborides with a B vacancy for N2 reduction to ammonia is calculated and predicted. By screening numerous catalysts, we find that Ti@VB2 is the most active catalyst for NRR, and the limiting potential of Ti@VB2 for NRR
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