Predicting a new class of metal-organic frameworks as efficient catalyst heck for for bi-functional oxygen evolution/reduction reactions

Due to the tailorable and porous structures, metal-organic frameworks (MOFs) have been widely studied as electrocatalysts for various reactions. However, MOFs based bifunctional catalyst has been rarely explored. In this work, we reported the design of a bifunctional MOF catalyst, namely, twodimensional MOFs (H2NMe2)(2)M-2 (Cl(2)dhbq)(3)) (M = transition metals, Cl(2)dhbe(n-) = deprotonated 2,5-dich loro-3,6-dihydroxybenzoquinone), with high activity for Oxygen Evolution/Reduction Reaction (OER/ORR). The calculated overpotentials for OER and ORR are 0.41 and 0.46 V, respectively. Moreover, the catalytic activity is found to be governed by the interaction strength between transition metal (TM) and adsorbed species, which can be well modulated by the adjustment of d-electron occupation of TM. The ideal energy level of d band centre for OER and ORR are found to be 0.84 eV and 0.20 eV, respectively. Our findings offer cost-effective opportunities for advancing clean energy technology. (C) 2018 Elsevier Inc. All rights reserved.