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首页> 外文期刊>The Journal of Chemical Physics >Coadsorption of CO and NO on the Cu2O 111… surface: A periodic density functional theory study
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Coadsorption of CO and NO on the Cu2O 111… surface: A periodic density functional theory study

机译：CO和NO在Cu2O 111…表面上的共吸附：周期性密度泛函理论研究

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摘要

Coadsorption of carbon monoxide CO and nitric oxide NO on the Cu2O111 surface was studied using periodic density functional theory calculations. It is interesting to find that CO +NO on Cu2O111 could react to form adsorbed NCO surface species. Coadsorption of CO and NO could give rise to the formation of a O–CˉN–O complex well bound to the Cu2O111 surface, in which both the C–O and N–O bonds are greatly activated and the C–N bond is formed. Consequently, the reaction of CO with NO to form adsorbed NCO and CNO species may occur, for which it is disclosed that NCO formation is more possible than CNO formation both thermodynamically and kinetically. In addition, our calculations of searching transition states reveal that it is facile for NCO formation both kinetically and thermodynamically when CO+NO reaction takes place at CuCUS site, and is impossible when this reaction takes places at Ovac site. Moreover, CO2 species cannot form when CO+NO reaction occurs at Ovac site. Therefore, oxygen vacancy on Cu2O111 does not play a positive role on CO+NO reaction to forming NCO, CNO, or CO2 species.
机译：使用周期性密度泛函理论计算研究了一氧化碳CO和一氧化氮NO在Cu2O111表面的共吸附。有趣的是发现Cu2O111上的CO + NO可以反应形成吸附的NCO表面物质。 CO和NO的共吸附可形成牢固结合在Cu2O111表面的O–CˉN–O络合物，其中C–O和N–O键均被大大活化，并形成C–N键。因此，可能发生CO与NO的反应以形成吸附的NCO和CNO物质，为此公开了在热力学和动力学上，NCO形成均比CNO形成更可能。此外，我们对过渡态的搜索计算表明，当Cu +发生CO + NO反应时，动力学和热力学上NCO的形成都很容易，而在Ovac发生此反应则是不可能的。此外，当Ovac位置发生CO + NO反应时，不会形成CO2物种。因此，Cu2O111上的氧空位对于形成NCO，CNO或CO2物种的CO + NO反应没有积极作用。

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