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

Abstract 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 on χ 3 borophene ( χ 3 - B ) for nitrogen reduction reaction ( NRR ) . The results show that Ti supported on χ 3 - B ( Ti@ χ 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 χ 3 - B could further promote the catalytic effect of Ti@ χ 3 - B in NRR. Our results demonstrate that Ti@ χ 3 - B is an efficient and green catalyst for nitrogen fixation.