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Updated: May 3, 2026
Synthesis and Characterization of Functionalized Metal-organic Frameworks
Published on: September 5, 2014
DFT-assisted structural design and morphological regulation of co-based metal-organic frameworks enable highly
Jiangyan Dang1, Yingyu Wang1, Ruifa Jin2
1Jilin Provincial Key Laboratory of Organic Functional Molecular Design & Synthesis, School of Chemistry, Northeast Normal University, Changchun, Jilin 130024, PR China.
Abstract:
With the aim to design MOF-derived materials as electrocatalysts for electrocatalytic overall water splitting, the catalytic activities for a series designed materials based on ZIF-67 and Cu3(HHTP)2 (HHTP = 2,3,6,7,10,11-hexahydroxybenzophenanthrene) have been predicted by density functional theory (DFT) calculations. DFT results reveal that Co3(HHTP)2 and Co(HHTP)(2-MeIm) possess the optimal electrocatalytic oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) activity, respectively. The successful preparations of Co3(HHTP)2 and Co(HHTP)(2-MeIm) have been further confirmed by X-ray absorption spectroscopy. As expected, Co3(HHTP)2 exhibits exceptional OER performance, achieving a minimum overpotential of 259 mV to reach a current density of 1000 mA cm-2. Co(HHTP)(2-MeIm) demonstrates an ultralow overpotential of 177 mV for HER, reaching a current density of 1000 mA cm-2 in an alkaline solution. Notably, overall water splitting can be achieved with an ultrasmall cell voltage of 1.82 V for 100 mA cm-2 in 1.0 M KOH using Co3(HHTP)2 and Co(HHTP)(2-MeIm).
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