Janus MoSSe monolayer coordinated single B atom as an efficient catalyst for nitrogen reduction to ammonia

Abstract Electrochemical nitrogen fixation under ambient conditions is an energy-saving and environmental-friendly method alternative to the Haber-Bosch process, but is subjected to efficient electrocatalysts. Through density functional theory (DFT) computations, we systematically investigate the NRR performance of single B atom substitution S and Se atom in the Janus MoSSe monolayer (BSMoSSe and BSeMoSSe) as a single atom catalyst (SAC). The results show that BSMoSSe and BSeMoSSe are promising catalysts with a low energy barrier of 0.10 eV and 0.27 eV and excellent NRR selectivity. Charge density differences confirmed the N2 activation mechanism of acceptance-donation between B and adsorbed N2. These findings bring a new strategy for NH3 production by BSMoSSe and BSeMoSSe electrocatalysts under ambient conditions.