Based on first-principles calculations, we have studied the behavior of single-atom catalysts formed by a series of single metal atoms (from Ti to Cu) and a CN monolayer in nitrogen reduction reactions (NRRs). It was demonstrated that TM atoms could be anchored on CN and Ti@CN has good electrical conductivity, high stability and good catalytic performance. The onset potential of Ti@CN is as low as −0.38 V through the enzymatic mechanism, which well suppresses the competitive hydrogen evolution reaction. In addition, the determinate step of Ti@CN for the N₂ reduction reaction is lower than that of the Ru(0001) stepped surface (−0.98 V). We further examine the effect of coordination on activity and propose a single Ti atom anchored on CN as a promising catalyst with high catalytic capability for N₂ reduction to NH₃. Our work offers a new opportunity and useful guidance for the NRR in an ambient environment.

中文翻译：

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固定在CN单层上的单金属原子是氮还原反应的出色电催化剂

基于第一性原理计算，我们研究了由一系列单金属原子（从Ti到Cu）和CN单层在氮还原反应（NRR）中形成的单原子催化剂的行为。结果表明，TM原子可以固定在CN上，Ti @ CN具有良好的导电性，高稳定性和良好的催化性能。通过酶促作用，Ti @ CN的起始电位低至-0.38 V，很好地抑制了竞争性的析氢反应。另外，用于N ₂还原反应的Ti @ CN的确定步骤比Ru（0001）台阶表面的确定步骤（-0.98 V）低。我们进一步研究了配位对活性的影响，并提出了一个固定在CN上的Ti原子作为对N ₂具有高催化能力的有前途的催化剂还原为NH ₃。我们的工作为周围环境中的NRR提供了新的机会和有用的指导。