卟啉
催化作用
氧还原反应
密度泛函理论
共价键
接受者
氧气
光化学
化学
氧原子
氧还原
活动站点
Atom(片上系统)
组合化学
分子
计算化学
物理化学
有机化学
电化学
电极
嵌入式系统
物理
计算机科学
凝聚态物理
作者
Jie-Yu Yue,Yu-Tong Wang,Xin Wu,Peng Yang,Yu Ma,Xuan-He Liu,Bo Tang
摘要
Four novel two-dimensional porphyrin COFs (M-TP-COF, M = H2, Co, Ni and Mn) with donor-acceptor dyads were fabricated and served as electrocatalysts for the oxygen reduction reaction (ORR). The ORR catalytic activity of M-TP-COF was tuned by changing the M atom in the center of the porphyrin backbone. The experimental structure-function relationship was in accordance with the results of density functional theory calculations based on the O2-O2*-OOH*-O*-OH*-OH- route.
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