Chemical Physics Letters, Vol.695, 205-210, 2018
Reduction of nitrogen oxides (NOx) by superalkalis
NOx are major air pollutants, having negative impact on environment and consequently, human health. We propose here the single- electron reduction of NOx (x = 1, 2) using superalkalis. We study the interaction of NOx with FLi2, OLi3 and NLi4 superalkalis using density functional and single- point CCSD(T) calculations, which lead to stable superalkali- NOx ionic complexes with negatively charged NOx. This clearly reveals that the NOx can successfully be reduced to NOx 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 NOx. (C) 2018 Elsevier B. V. All rights reserved.