N-Doped Graphene Supported on Metal-Iron Carbide as a Catalyst for the Oxygen Reduction Reaction: Density Functional Theory Study.,ChemSusChem

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N-Doped Graphene Supported on Metal-Iron Carbide as a Catalyst for the Oxygen Reduction Reaction: Density Functional Theory Study.
ChemSusChem ( IF 7.5 ) Pub Date : 2020-01-02 , DOI: 10.1002/cssc.201903035
Tipaporn Patniboon ₁ , Heine Anton Hansen ₁

Affiliation

The development of an efficient electrocatalyst for the oxygen reduction reaction (ORR) is essential for the commercialization of fuel-cell technologies. Iron carbide encapsulated in N-doped graphene (NG/Fe3 C) has been recognized recently as a promising ORR catalyst. In this study, the stability and catalytic activity of N-doped graphene supported on metal-iron carbide (NG/M_Fe3 C) toward the ORR are investigated by using DFT calculations. The NG/M_Fe3 C heterostructure is modeled by substituting Fe atoms in the Fe3 C substrate near the NG/Fe3 C interface by metal atoms M (M=Cr-Mn, Co-Zn, Nb-Mo, Ta-W). The calculations show that the introduction of the metal atoms M alters the work function of the overlayer N-doped graphene, which is found to correlate with the binding strength of the ORR intermediates. The introduction of Ni or Co atoms at the interface improves the ORR activity of the NG/Fe3 C and stabilizes the heterostructure. The ORR activity increases as the concentration of Ni or Co atoms near the interface increases, and the stable heterostructure is available in a wide range of substituted concentrations. These results suggest approaches to improve the ORR activity of NG/Fe3 C catalysts.

中文翻译：

负载在金属铁碳化物上的N掺杂石墨烯作为氧还原反应的催化剂：密度泛函理论研究。

氧还原反应（ORR）的高效电催化剂的开发对于燃料电池技术的商业化至关重要。封装在N掺杂石墨烯（NG / Fe3 C）中的碳化铁最近被认为是有前途的ORR催化剂。在这项研究中，使用DFT计算研究了负载在金属-碳化铁（NG / M_Fe3 C）上的N掺杂石墨烯对ORR的稳定性和催化活性。通过用金属原子M（M = Cr-Mn，Co-Zn，Nb-Mo，Ta-W）代替NG / Fe3C界面附近的Fe3C衬底中的Fe原子来模拟NG / M_Fe3C异质结构。计算表明，金属原子M的引入改变了N掺杂石墨烯的功函数，发现该功函数与ORR中间体的结合强度相关。在界面处引入Ni或Co原子可改善NG / Fe3 C的ORR活性并稳定异质结构。ORR活性随着界面附近Ni或Co原子浓度的增加而增加，并且稳定的异质结构可在很宽的取代浓度范围内获得。这些结果表明改善NG / Fe3 C催化剂的ORR活性的方法。

更新日期：2020-01-31

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