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Density Functional Theory Calculation of Zn and N Codoped Graphene for Oxygen Reduction and Evolution Reactions
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-08-13 , DOI: 10.1002/adts.202000054 Yongcheng Li 1 , Riming Hu 1 , Xin Wan 1 , Jia‐Xiang Shang 1 , Fu‐He Wang 2 , Jianglan Shui 1
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-08-13 , DOI: 10.1002/adts.202000054 Yongcheng Li 1 , Riming Hu 1 , Xin Wan 1 , Jia‐Xiang Shang 1 , Fu‐He Wang 2 , Jianglan Shui 1
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The highly efficient and low‐cost electrocatalysts are of great importance for energy conversion systems such as fuel cells, metal–air batteries, and water electrolyzers. Here, the activities of oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in zinc and nitrogen codoped graphene with different zinc–nitrogen (Zn–N) coordination numbers and configurations are studied by density functional theory (DFT) calculations. The calculation results show that both Zn–N coordination numbers and structure configurations affect the activities of ORR and OER on ZnNx sites. Among all the calculated structures, ZnN4‐pyridine shows the lowest ORR overpotential of 0.61 V, whereas ZnN4‐pyrrole and ZnN4‐edge show lower OER overpotentials of 0.73 and 0.63 V, respectively. However, the other low N coordination structures of ZnNx‐pyridine/pyrrole/edge (x = 1/0/1–3) demonstrate poor activities. The electronic structure reveals that the O‐p orbital shows moderate hybridization strength with the N‐p and Zn‐d orbitals in O adsorbed ZnN4 systems thus facilitates the electrocatalytic reactions. The findings shed light on the rational design of bifunctional electrocatalysts for energy storage and conversion.
中文翻译：
Zn和N共掺杂石墨烯的氧还原和析出反应的密度泛函理论计算。
高效，低成本的电催化剂对于能量转换系统（例如燃料电池，金属空气电池和水电解槽）非常重要。在此，通过密度泛函理论（DFT）计算研究了锌和氮共掺杂的锌和氮（Zn-N）配位数和构型不同的锌和氮共掺杂石墨烯中的氧还原反应（ORR）和氧释放反应（OER）的活性。计算结果表明，Zn-N配位数和结构构型均会影响ORR和OER在ZnN x位点上的活性。在所有计算的结构中，ZnN 4吡啶的ORR过电位最低，为0.61 V，而ZnN 4吡咯和ZnN 4边缘显示较低的OER过电位分别为0.73和0.63V。然而，ZnN x吡啶/吡咯/边缘的其他低氮配位结构（x = 1/0 / 1–3）显示出较差的活性。电子结构表明，O-p轨道与O吸附的ZnN 4系统中的N-p和Zn-d轨道显示出适度的杂化强度，从而促进了电催化反应。这些发现为合理设计用于能量存储和转化的双功能电催化剂提供了启示。
更新日期：2020-09-23
中文翻译：
Zn和N共掺杂石墨烯的氧还原和析出反应的密度泛函理论计算。
高效，低成本的电催化剂对于能量转换系统（例如燃料电池，金属空气电池和水电解槽）非常重要。在此，通过密度泛函理论（DFT）计算研究了锌和氮共掺杂的锌和氮（Zn-N）配位数和构型不同的锌和氮共掺杂石墨烯中的氧还原反应（ORR）和氧释放反应（OER）的活性。计算结果表明，Zn-N配位数和结构构型均会影响ORR和OER在ZnN x位点上的活性。在所有计算的结构中，ZnN 4吡啶的ORR过电位最低，为0.61 V，而ZnN 4吡咯和ZnN 4边缘显示较低的OER过电位分别为0.73和0.63V。然而，ZnN x吡啶/吡咯/边缘的其他低氮配位结构（x = 1/0 / 1–3）显示出较差的活性。电子结构表明，O-p轨道与O吸附的ZnN 4系统中的N-p和Zn-d轨道显示出适度的杂化强度，从而促进了电催化反应。这些发现为合理设计用于能量存储和转化的双功能电催化剂提供了启示。
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