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

• DOI: 10.1021/acs.jpclett.0c01582
• Publication Date: 2020-06-11T22:03:13Z
• Authors: Lei Ge; Weiwei Xu; Chongyang Chen; Chao Tang; Lai Xu; Zhongfang Chen
• Keywords: Limiting

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, electrocatalytic performance various single atoms doped on two-dimensional metal diborides with a B vacancy N2 ammonia calculated predicted. By screening numerous catalysts, we find that Ti@VB2 most active catalyst NRR, limiting potential NRR -0.61 V. Through high-throughput search LASSO regression, integrated descriptor combining intrinsic properties transition atom (TM) substrate (MB2) proposed, which can fit relationship between catalysts activity well. Therefore, study not only discovers promising electrocatalyst but also provides strategy predicting catalysts.