The electrochemical production of NH₃ under ambient conditions represents an attractive prospect for sustainable agriculture, but electrocatalysts that selectively reduce N₂ to NH₃ remain elusive. In this work, we present insights from DFT calculations that describe limitations on the low‐temperature electrocatalytic production of NH₃ from N₂. In particular, we highlight the linear scaling relations of the adsorption energies of intermediates that can be used to model the overpotential requirements in this process. By using a two‐variable description of the theoretical overpotential, we identify fundamental limitations on N₂ reduction analogous to those present in processes such as oxygen evolution. Using these trends, we propose new strategies for catalyst design that may help guide the search for an electrocatalyst that can achieve selective N₂ reduction.

中文翻译：

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电化学合成氨的挑战：氮比例关系作用的新视角

在环境条件下电化学生产NH ₃代表了可持续农业的诱人前景，但是选择性地将N ₂还原为NH _3的电催化剂仍然难以捉摸。在这项工作中，我们提供了DFT计算得出的见解，这些计算描述了从N ₂低温电催化生产NH _3的局限性。特别是，我们突出了中间体的吸附能的线性比例关系，该关系可以用来模拟此过程中的超电势需求。通过使用理论上超电势的两变量描述，我们确定了N _2的基本局限性还原过程类似于氧气释放过程中的还原过程。利用这些趋势，我们提出了催化剂设计的新策略，可以帮助指导寻找可以实现选择性N ₂还原的电催化剂。