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首页> 外文期刊>Catalysis science & technology >On the active site for electrocatalytic water splitting on late transition metals embedded in graphene
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On the active site for electrocatalytic water splitting on late transition metals embedded in graphene

机译：的活性位点electrocatalytic水在过渡金属嵌入到后期分裂石墨烯

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Transition-metal atoms embedded in nitrogen-doped graphene can be used for electrocatalytic water splitting, but there are open questions regarding the identity of the active site. We study the formation of hydrogen and oxygen as well as the reduction of oxygen on 14 transition metals embedded in nitrogen-doped graphene using density functional theory and find that the stability and the catalytic properties of the metals depend on the nitrogen content of the support. While previous studies focus on metal atoms inside nitrogen-free and fully substituted vacancies, we find that partially nitrogen-substituted single sites are significantly more active for later transition metals (groups 10-11). These sites are also more stable than previously suggested active-site models. Our findings suggest that stability and catalytic activity of late transition metals embedded in graphene could be increased by controlling the nitrogen content of the support to obtain partially substituted vacancy sites. For early transition metals, fully substituted vacancies represent the most active site.
机译：过渡金属原子嵌入nitrogen-doped石墨烯可用于electrocatalytic水分裂,但也有开放的问题网站的身份活跃。氢气和氧气以及的形成14日减少氧过渡金属嵌入在nitrogen-doped石墨烯使用密度功能理论和发现稳定和的催化性能金属依赖含氮量的支持。以前的研究集中在金属内的原子物品和完全代替空缺,我们发现部分nitrogen-substituted单身网站是为以后更活跃过渡金属(集团- 11)。也比以前更稳定的建议活性位点模型。稳定性和催化活性过渡金属嵌入石墨烯增加了控制的氮含量支持获得部分取代空置的网站。代替空缺代表最活跃网站。

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