Strategies for Computational Design and Discovery of Two-dimensional Transition-Metal-Free Materials for Electro-catalysis Applications
In this perspective, we review two new strategies for computational design and discovery of two-dimensional (2D) transition-metal (TM) free electro-catalysts for oxygen reduction reaction (ORR) and nitrogen reduction reaction (NRR). The “2D binary compound” strategy for designing ORR electro-catalysts shows promising applications, which benefits from abundant intrinsic catalytic sites for the adsorption of reaction intermediates. And with the “activated B site” strategy for designing NRR electro-catalysts several novel NRR electro-catalysts with extremely low limiting potential are developed. Computational-simulation-driven material design from bottom-up method could not only provide rational strategies, but also accelerate the discovery of novel materials.