石墨炔缺乏高活性位点使其在电催化方面表现出较低活性，难以发挥其化学结构的优势。因此，为了提高石墨炔材料的电催化活性，设计合成了一种基于铁卟啉的石墨炔纳米片。通过第一性原理计算、X射线衍射、透射电子显微镜及电化学测试等手段对铁卟啉基石墨炔材料的物理与化学性质进行预测和表征。结果表明，铁中心位点具有较高的电催化活性，结合卟啉sp²杂化态与石墨炔sp杂化态构建的全共轭骨架结构，铁卟啉基石墨炔纳米片表现出良好的ORR电催化性能。

Owing to lack of high active sites,graphdiyne exhibits unsatisfied activity in electrocatalysis.In order to improve its electrocatalytic activity,a new type of graphdiyne nanosheets based on iron-coordinat porphyrin structure is designed and synthesized.Through first-principles calculations,XRD,TEM and electrochemical measurements,the physical and chemical properties of iron-coordinated porphyrin-based graphdiyne nanosheets are predicted and characterized.The results show that the iron center site in the nanosheets has high electrocatalytic activity.By means of the fully conjugated framework structure which combines the sp² hybrid state of porphyrin with the sp hybrid state of graphdiyne,the iron-coordinated porphyrin graphdiyne nanosheets show good electrocatalytic performance for oxygen reduction reaction (ORR).

郑薇(1985-),女,硕士,科研助理,研究方向为二维碳材料设计合成与电催化性能研究,zhengwei19851020@126.com