The hydrogenation of nitrous oxide by PNP pincer ruthenium complexes supposes a promising way to functionalize a hazardous gas and reduce the greenhouse effect, generating dinitrogen and water. Here, by DFT calculations we describe not only the whole mechanism for such a green transformation but we unravel the fundamental role of water, without which the reaction could not go forward. Water assists mandatorily in the H transfer to generate the hydroxyl group together with the release of dinitrogen.

中文翻译：

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水对PNP夹钳钌基催化剂催化一氧化二氮加氢的基本作用

通过PNP钳形钌络合物对一氧化二氮进行氢化处理，是一种有希望的方法，可将有害气体功能化并降低温室效应，产生二氧化氮和水。在这里，通过DFT计算，我们不仅描述了这种绿色转化的整个机制，而且还阐明了水的基本作用，否则水的反应将无法进行。水强制性地促进H的转移以生成羟基以及释放二氮。