同核分子
催化作用
氮化物
双金属片
化学
无机化学
氮化碳
过渡金属
物理化学
材料科学
纳米技术
有机化学
分子
图层(电子)
光催化
作者
Yaqian Le,Changgeng Wei,Weichao Xue,Yang Li,Yongfan Zhang,Wei Lin
摘要
Electrocatalytic nitrogen reduction reaction (eNRR) is a new method for sustainable NH3 production, which has attracted much attention in recent years. However, the low Faradaic efficiency due to the competitive hydrogen evolution reaction (HER) and inert N≡N triple bond activation hinders its practical application. To find highly efficient electrocatalysts with excellent activity, stability and selectivity, we have studied a series of transition metal dimers (TM2) loaded on poly triazine imide, (PTI) a crystalline carbon nitride, by density functional theory calculations. The results show that most of the metal dimers have good stability. Finally, among 26 homonuclear diatomic catalysts, Mo2@PTI, Re2@PTI, and Pt2@PTI exhibit strong capability for suppressing HER, with a favorable limiting potential of -0.53, -0.36, and -0.63 V, respectively, and hence, can be used as efficient electrocatalysts for NRR. In this study, a homonuclear diatomic eNRR catalyst was designed and screened to provide not only a theoretical basis for the experiments but also an alternative approach for sustainable synthesis of ammonia.
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