Performance improvement of χ3 borophene in nitrogen fixation using single-atom anchoring: A first-principles study

Under ambient conditions, reducing nitrogen to ammonia through electrochemical reactions is a promising strategy, which can decrease energy consumption and environmental pollution. Based on the density functional theory, we investigate the catalytic behavior of various transition metal atoms anchored onx, borophene (chi(3) -B) for nitrogen reduction reaction (NRR). The results show that Ti supported on chi(3 )-B (Ti@chi(3 )-B) exhibits the superior catalytic performance, with a minimum onset potential of -0.21 V, which is much better than -0.98 V of Ru(0001) surface. In addition, the competitive hydrogen evolution reaction is well suppressed. Importantly, the substrate Ag(111) introduced during the synthesis of chi(3) -B could further promote the catalytic effect of Ti@chi(3 )-B in NRR. Our results demonstrate that Ti@chi(3) -B is an efficient and green catalyst for nitrogen fixation.