Copper foam-derived electrodes as efficient electrocatalysts for conventional and hybrid water electrolysis

Efficient Electrocatalytic Chlorine Evolution Under Neutral Seawater Conditions Enabled by Highly Dispersed Co3O4 Catalysts on Porous Carbon

Chlorine gas plays a paramount role in modern industrial chemistry and is one of the most basic chemicals produced by the electrolysis of brine solution. In the past decades, the dimensionally stable anode (DSA) made of RuO2 is the benchmark catalyst for the chlorine evolution reaction (CER) with high activity. However, the drawbacks of the DSA, such as high cost and inferior selectivity, demand the development of low-cost and efficient electrocatalysts for CER. Herein, three low-dimensional Fe/Co/Ni-dithiolene metal–organic frameworks (MOFs) were systematically investigated using the density functional theory. Our calculation results predict that Ni-based dithiolene MOF can efficiently catalyze the CER with a low thermodynamic overpotential of 0.049 V via the Cl* intermediate. The electronic resonance structure of [Ni2+(L•–)(L2–)]− in the Ni-based dithiolene MOF leads to the electron transfer first from S atoms in ligands to Ni cations to achieve a stable electronic configuration, which leads to the most desirable Ni–Cl interaction strength for CER. Moreover, the selectivity to Cl2 generation is due to its high thermodynamic overpotential of oxygen evolution reaction. Our findings may, therefore, accelerate CER catalyst discoveries beyond DSAs with the optimized electronic structures. 

Low-Dimensional Metal–Organic Frameworks with High Activity and Selectivity toward Electrocatalytic Chlorine Evolution Reactions

Lattice engineered nanoscale Fe0 for selective reductions

Single-atom catalysts (SACs) have been demonstrated to show exceptional reactivity and selectivity in catalytic reactions by effectively utilizing metal species, making them a favorable choice among the different active materials for energy conversion. However, SACs are still in the early stage of energy conversion, and problems like agglomeration and low energy conversion efficiency are hampering their practical applications. Substantial researches focus on support modifications, which are vital for SAC reactivity and stability due to the intimate relationship between metal atoms and support. In this review, a category of supports and a variety of surface engineering strategies employed in SA systems are summarized, including surface site engineering (heteroatom doping, vacancy introducing, surface groups grafting, and coordination tunning) and surface structure engineering (size/morphology control, cocatalyst deposition, facet engineering, and crystallinity control). Also, the merits of support surface engineering in single-atom systems are systematically introduced. Highlights are the comprehensive summary and discussions on the utilization of surface engineered SACs in diversified energy conversion applications including photocatalysis, electrocatalysis, thermocatalysis, and energy conversion devices. At the end of this review, we have discussed the potential and obstacles of using surface engineered SACs in the field of energy conversion. This review aims to guide the rational design and manipulation of SACs for target-specific applications by capitalizing on the characteristic benefits of support surface engineering. This article is protected by copyright. All rights reserved.

Surface Engineered Single-atom Systems for Energy Conversion.

In the industrial large-scale chlor-alkali process, the electrocatalytic chlorine evolution reaction (CER) is a crucial half anodic reaction. However, the concomitant oxygen evolution reaction (OER) is unavoidable by using the noble metal-based dimensionally stable anodes (DSAs) as CER benchmark catalysts. Through purposely screening six TMN4 complexes embedded graphene with the demonstrated low performance of OER, our density functional theory (DFT) results predict that NiN4 complex embedded graphene (NiN4@G) can efficiently catalyse the CER. This single-atom catalyst (SAC) shows superior CER activity with the ultralow thermodynamic overpotential of 0.014 V via the Cl* intermediate instead of the formation of the ClO*. Moreover, its high theoretical overpotential of OER inherently promotes the selectivity of chlorine evolution. The analyses of the bonding mechanism between TM and Cl atoms reveal that their electrostatic attraction forces can be a good descriptor for the discovery of high-performance CER electrocatalysts. Our findings may broaden the scope of CER catalysts design beyond DSAs with the maximized metal atom utilization. 

TMN4 complex embedded graphene as efficient and selective electrocatalysts for chlorine evolution reactions

Tuning the charge distribution and crystal field of iron single atoms via iron oxide integration for enhanced oxygen reduction reaction in zinc-air batteries

Theoretical understanding of water adsorption on stepped iron surfaces

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Papers

TMN4 complex embedded graphene as efficient and selective electrocatalysts for chlorine evolution reactions

Tuning the charge distribution and crystal field of iron single atoms via iron oxide integration for enhanced oxygen reduction reaction in zinc-air batteries

Theoretical understanding of water adsorption on stepped iron surfaces