| 5 | Heterometallic cluster-based organic frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction:a density functional theory study显示文摘Recently,metal–organic frameworks are one of the potential catalytic materials for electrocatalytic applications.The oxygen reduction reaction and oxygen evolution reaction catalytic activities of heterometallic cluster-based organic frameworks are investigated using density functional theory.Firstly,the catalytic activities of heterometallic clusters are investigated.Among all heterometallic clusters,Fe_(2)Mn–Mn has a minimum overpotential of 0.35 V for oxygen reduction reaction,and Fe_(2)Co–Co possesses the smallest overpotential of 0.32 V for oxygen evolution reaction,respectively 100 and 50 mV lower than those of Pt(111)and RuO_(2)(110)catalysts.The analysis of the potential gap of Fe_(2)M clusters indicates that Fe_(2)Mn,Fe_(2)Co,and Fe_(2)Ni clusters possess good bifunctional catalytic activity.Additionally,the catalytic activity of Fe_(2)Mn and Fe_(2)Co connected through 3,3′,5,5′-azobenzenetetracarboxylate linker to form Fe_(2)M–PCN–Fe_(2)M is explored.Compared with Fe_(2)Mn–PCN–Fe_(2)Mn,Fe_(2)Co–PCN–Fe_(2)Co,and isolated Fe_(2)M clusters,the mixed-metal Fe_(2)Co–PCN–Fe_(2)Mn possesses excellent bifunctional catalytic activity,and the values of potential gap on the Mn and Co sites of Fe_(2)Co–PCN–Fe_(2)Mn are 0.69 and 0.70 V,respectively.Furthermore,the analysis of the electron structure indicates that constructing a mixed-metal cluster can efficiently enhance the electronic properties of the catalyst.In conclusion,the mixed-metal cluster strategy provides a new approach to further design and synthesize high-efficiency bifunctional electrocatalysts. | Xin Chen Liang Luo Shihong Huang Xingbo Ge Xiuyun Zhao | 2023 | Frontiers of Chemical Science and Engineering2023，17，5： | 0 |
您所在的机构暂未开通此部分的功能，请联系管理员