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首页> 外文期刊>AIP Advances >Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study
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Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study

机译：嵌入过渡金属原子的氮掺杂石墨烯的结构稳定性和O2离解的第一性原理研究

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摘要

By using first-principles calculations, we investigate the structural stability of nitrogen-doped (N-doped) graphene with graphitic-N, pyridinic-N and pyrrolic-N, and the transition metal (TM) atoms embedded into N-doped graphene. The structures and energetics of TM atoms from Sc to Ni embedded into N-doped graphene are studied. The TM atoms at N4V 2 forming a 4N-centered structure shows the strongest binding and the binding energies are more than 7 eV. Finally, we investigate the catalytic performance of N-doped graphene with and without TM embedding for O2 dissociation, which is a fundamental reaction in fuel cells. Compared to the pyridinic-N, the graphitic-N is more favorable to dissociate O2 molecules with a relatively low reaction barrier of 1.15 eV. However, the catalytic performance on pyridinic-N doped structure can be greatly improved by embedding TM atoms, and the energy barrier can be reduced to 0.61 eV with V atom embedded. Our results provide the stable structure of N-doped graphene and its potential applications in the oxygen reduction reactions.
机译：通过使用第一性原理计算，我们研究了具有石墨-N，吡啶-N和吡咯-N的氮掺杂（N掺杂）石墨烯的结构稳定性，以及嵌入N掺杂石墨烯中的过渡金属（TM）原子。研究了嵌入N掺杂石墨烯中的从Sc到Ni的TM原子的结构和能量。 N4V 2处形成4N中心结构的TM原子显示出最强的结合，结合能大于7 eV。最后，我们研究了带有和不带有TM嵌入的N掺杂石墨烯对O2离解的催化性能，这是燃料电池中的基本反应。与吡啶-N相比，石墨-N更有利于解离具有1.15 eV的较低反应势垒的O2分子。但是，通过嵌入TM原子可以大大提高对吡啶-N掺杂结构的催化性能，并且在嵌入V原子的情况下将能垒降低至0.61 eV。我们的结果提供了氮掺杂石墨烯的稳定结构及其在氧还原反应中的潜在应用。

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