Journal
ACS NANO
Volume 16, Issue 1, Pages 1523-1532Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsnano.1c10007
Keywords
graphene; single atom catalyst; metal-N-4 moieties; catalyst; Li-CO2 batteries
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Funding
- National Natural Science Foundation of China [52072205]
- start-up funds of Tsinghua Shenzhen International Graduate School
- Overseas Research Cooperation Fund of Tsinghua Shenzhen International Graduate School
- China Postdoctoral Science Foundation [2020TQ0159]
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The lack of low-cost catalysts with high activity leads to unsatisfactory electrochemical performance in Li-CO2 batteries, but single-atom catalysts on N-doped graphene show promise. Experimental verification of theoretical calculations demonstrates the potential for these catalysts in improving battery performance.
The lack of low-cost catalysts with high activity leads to the unsatisfactory electrochemical performance of Li-CO2 batteries. Single-atom catalysts (SACs) with metal-N-x moieties have great potential to improve battery reaction kinetics and cycling ability. However, how to rationally select and develop highly efficient electrocatalysts remains unclear. Herein, we used density functional theory (DFT) calculations to screen SACs on N-doped graphene (SAMe@NG, Me = Cr, Mn, Fe, Co, Ni, Cu) for CO2 reduction and evolution reaction. Among them, SACr@NG shows the promising potential as an effective electrocatalyst for the reversible Li-CO2 batteries. To verify the validity of the DFT calculations, a two-step method has been developed to fabricate SAMe@NG on a porous carbon foam (SAMe@NG/PCF) with similar loading of similar to 8 wt %. Consistent with the theoretical calculations, batteries with the SACr@NG/PCF cathodes exhibit a superior rate performance and cycling ability, with a long cycle life and a narrow voltage gap of 1.39 V over 350 cycles at a rate of 100 mu A cm(-2). This work not only demonstrates a principle for catalysts selection for the reversible Li-CO2 batteries but also a controllable synthesis method for single atom catalysts.
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