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Journal ArticleDOI

Co-Cu Bimetallic Metal Organic Framework Catalyst Outperforms the Pt/C Benchmark for Oxygen Reduction.

TLDR
In this paper, a nonprecious Co-Cu bimetallic metal-organic framework (MOF) was designed using a low-temperature hydrothermal method that outperforms the electrocatalytic activity of Pt/C for ORR in alkaline environments.
Abstract
Platinum (Pt)-based-nanomaterials are currently the most successful catalysts for the oxygen reduction reaction (ORR) in electrochemical energy conversion devices such as fuel cells and metal-air batteries. Nonetheless, Pt catalysts have serious drawbacks, including low abundance in nature, sluggish kinetics, and very high costs, which limit their practical applications. Herein, we report the first rationally designed nonprecious Co-Cu bimetallic metal-organic framework (MOF) using a low-temperature hydrothermal method that outperforms the electrocatalytic activity of Pt/C for ORR in alkaline environments. The MOF catalyst surpassed the ORR performance of Pt/C, exhibiting an onset potential of 1.06 V vs RHE, a half-wave potential of 0.95 V vs RHE, and a higher electrochemical stability (ΔE1/2 = 30 mV) after 1000 ORR cycles in 0.1 M NaOH. Additionally, it outperformed Pt/C in terms of power density and cyclability in zinc-air batteries. This outstanding behavior was attributed to the unique electronic synergy of the Co-Cu bimetallic centers in the MOF network, which was revealed by XPS and PDOS.

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Recent Advances in Cu-Based Metal–Organic Frameworks and Their Derivatives for Battery Applications

TL;DR: In this article , the application status and development of copper-based metal-organic frameworks (Cu-MOFs) and their derivatives in various rechargeable batteries, including lithium-ion batteries, sodium ion batteries, lithium-sulfur batteries, and other rechargeable battery types, is reviewed.
Journal ArticleDOI

Unveiling the role of carbon defects in the exceptional narrowing of m-ZrO2 wide-bandgap for enhanced photoelectrochemical water splitting

TL;DR: In this article, the effect of carbon defects in wide-band gap metal oxides on their performance in photoelectrochemical (PEC) applications was investigated using the density functional theory to probe the thermodynamic, electronic, and optical properties of the defective structures against pristine m-ZrO2.
Journal ArticleDOI

Pristine Metal–Organic Frameworks and their Composites for Renewable Hydrogen Energy Applications

TL;DR: In this article , the authors mainly introduce design strategies for the enhancement of electro-/photochemical behaviors or adsorption performance of porous MOF materials for H2 production, storage, and utilization from compositional perspective.
Journal ArticleDOI

Fully‐Conjugated Covalent Organic Frameworks with Two Metal Sites for Oxygen Electrocatalysis and Zn–Air Battery

TL;DR: In this paper , a fully-conjugated M-COF with two types of metal sites is proposed and achieved by solvothermal method in the presence of carbon nanotube (CNT), which exhibits excellent oxygen reduction reaction (ORR) activity (E1/2 = 0.84 V vs RHE, n = 3.86), superior to most COFs-based catalysts.
References
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Journal ArticleDOI

From molecules to solids with the DMol3 approach

TL;DR: In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.
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Co3O4 nanocrystals on graphene as a synergistic catalyst for oxygen reduction reaction

TL;DR: The Co₃O₄/N-doped graphene hybrid exhibits similar catalytic activity but superior stability to Pt in alkaline solutions, making it a high-performance non-precious metal-based bi-catalyst for both ORR and OER.
Journal ArticleDOI

Modular chemistry: secondary building units as a basis for the design of highly porous and robust metal-organic carboxylate frameworks.

TL;DR: Consideration of the geometric and chemical attributes of the SBUs and linkers leads to prediction of the framework topology, and in turn to the design and synthesis of a new class of porous materials with robust structures and high porosity.
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A perovskite oxide optimized for oxygen evolution catalysis from molecular orbital principles.

TL;DR: The high activity of BSCF was predicted from a design principle established by systematic examination of more than 10 transition metal oxides, which showed that the intrinsic OER activity exhibits a volcano-shaped dependence on the occupancy of the 3d electron with an eg symmetry of surface transition metal cations in an oxide.
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Secondary building units, nets and bonding in the chemistry of metal–organic frameworks

TL;DR: The geometries of 131 SBUs, their connectivity and composition of transition-metal carboxylate clusters which may serve as secondary building units (SBUs) towards construction and synthesis of metal-organic frameworks (MOFs).
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