Journal
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
Volume 8, Issue 19, Pages 7472-7479Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acssuschemeng.0c01908
Keywords
electrocatalysis; oxygen reduction reaction; two-dimensional metal-organic framework; density functional theory computations; microkinetics simulations
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Funding
- NSF of Jiangsu Province of China [BK20190744]
- Natural Science Foundation of China [21903046, 21873050]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
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Exploring efficient and inexpensive electrocatalysts for a cathode oxygen reduction reaction (ORR) is essential to the large-scale commercialization of fuel cells. Via first principles calculations, we systematically investigated the electrocatalytic performance of two-dimensional (2D) metal-hexahydroxybenzene frameworks (M-3(C6O6 )(2), where M denotes Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, and Pd) for ORR. Owing to the sufficient Jr-electron conjugation and effective interaction between the metal and the organic linkers, the studied 2D M-3(C6O6)(2) are all metallic with good conductivity for electron transfer. Interestingly, the catalytic activity of M-3(C6O6)(2) turns out to be dependent on the interaction strength between the ORR intermediates and the metal complex (MO4) and can be modified by changing the metal atoms with different d-electron occupations. Remarkably, while 2D Mn-3(C6O6)(2), Fe-3(C6O6)(2), and Rh-3(C6O6)(2) show a rather good ORR activity rivaling that of Pt, 2D Co-3(C6O6)(2) presents a much higher onset potential than that of Pt. Our investigations provide important insights into designing and screening efficient ORR catalysts.
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