Rational Prediction of Single Metal Atom Supported on Two-Dimensional Metal Diborides for Electrocatalytic N₂ Reduction Reaction with Integrated Descriptor

Abstract

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 is -0.61 V. Through high-throughput search and LASSO regression, an integrated descriptor combining the intrinsic properties of the single transition metal atom (TM) and the substrate (MB₂) is proposed, which can fit the relationship between intrinsic properties of catalysts and NRR activity well. Therefore, this study not only discovers a promising electrocatalyst for nitrogen fixation but also provides a strategy for predicting the activity of catalysts.