Catalytic Fe-xN Sites in Carbon Nanotubes
Catalytic Fe-xN Sites in Carbon Nanotubes
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DOI：
10.1021/jp810792d
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发表时间：
2009-12
影响因子：
3.7
通讯作者：
A. Titov;P. Zapol;P. Král;Di-Jia Liu;H. Iddir;K. Baishya;L. Curtiss
中科院分区：
文献类型：
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作者：
A. Titov;P. Zapol;P. Král;Di-Jia Liu;H. Iddir;K. Baishya;L. Curtiss
为了降低燃料电池的成本，需要开发耐用且廉价的电极催化剂来取代贵金属材料，特别是用于阴极处的电催化氧还原。在这项研究中，我们探索的结构和能量的Fe-xN（x = 2，4）纳入碳纳米管和石墨烯使用密度泛函理论，表明这些结构比铁原子在纳米管上更稳定，吡啶结构的Fe-4N比吡咯结构更有利。EXAFS光谱模拟从优化的结构显示出良好的协议与阵列的排列掺杂铁和氮，这表明对氧还原反应的活性纳米管上获得的测量结果。
To reduce fuel cell cost, durable and inexpensive electrode catalysts need to be developed to replace precious metal materials, particularly for the electrocatalytic oxygen reduction at cathodes. In this study, we explored the structure and the energetics of Fe-xN (x = 2,4) incorporated into carbon nanotubes and graphene using density functional theory to show that these structures are more stable than iron atoms on nanotubes and that pyridinic structures of Fe-4N are more favorable than pyrrolic structures. EXAFS spectra simulated from the optimized structures show good agreement with results of measurements obtained on arrays of aligned nanotubes doped with iron and nitrogen, which have demonstrated activity toward oxygen-reduction reactions.