NO_x are major air pollutants, having negative impact on environment and consequently, human health. We propose here the single-electron reduction of NO_x (x = 1, 2) using superalkalis. We study the interaction of NO_x with FLi₂, OLi₃ and NLi₄ superalkalis using density functional and single-point CCSD(T) calculations, which lead to stable superalkali-NO_x ionic complexes with negatively charged NO_x. This clearly reveals that the NO_x can successfully be reduced to NO_x‾ anion due to electron transfer from superalkalis. It has been also noticed that the size of superalkalis plays a crucial in the single-electron reduction of NO_x.

NO _x是主要的空气污染物，对环境和人类健康有负面影响。我们在这里提出NO的单电子还原_X（X使用superalkalis = 1，2）。我们研究的相互作用的NO _X与FLI ₂，OLI ₃和NLi等_4个使用密度泛函和单点CCSD（T）的计算，从而导致稳定superalkali-NO superalkalis _X离子配合物与带负电荷NO _X。这清楚地表明，NO _x可以成功地还原为NO _x〜阴离子是由于电子从超强碱转移而来。还已经注意到，superalkalis的大小起着至关重要的NO的单电子还原_X。