Oxygen reduction reaction on Ni3(HITP)2: A catalytic site that leads to high activity |
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| Institution: | 1. Institute of Materials Science, TU Darmstadt, Darmstadt 64287, Germany;2. College of Materials Science and Engineering, Shenzhen University, Shenzhen 518061, China;3. College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China;1. Department of Materials Science and Engineering, Chonnam National University, 77, Yongbongro, Gwangju, Bukgu 61186, South Korea;2. School of Chemical Engineering, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, Vietnam |
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| Abstract: | As one kind of metal-organic frameworks (MOFs), Ni3(HITP)2 has recently been demonstrated to manifest high oxygen reduction reaction (ORR) performance due to its unique structure and property. However, the origin of the high activity of this experimentally synthesized material remains ambiguous. Herein, we performed detailed theoretical studies on the electrocatalytic ORR of the Ni3(HITP)2 monolayer. The calculated results uncover that, in addition to the traditional Ni N catalytic site, the H atoms directly bonded to the N atoms can also act as the active site for ORR, with the activity even higher than that of NiN moiety. The relative energy diagrams show that the favorable ORR pathway on all possible active sites is the two-electron reduction mechanism from O2 to H2O2, which is well consistent with the experimental observations. Furthermore, the first-principles molecular dynamics simulations show that Ni3(HITP)2 also presents excellent thermodynamic stability. |
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