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    GeO2修饰铜基催化剂调控CO2电还原制CO性能及机理研究

    Performance and Mechanism of GeO2-Modified Copper-Based Catalysts for Electrochemical CO2 Reduction to CO

    • 摘要: 电催化CO2还原制CO为碳循环利用提供了一条途径。针对铜基催化剂电还原CO2产物分散的问题,采用物理混合、超声和搅拌制备GeO2修饰Cu催化剂,结合结构表征、原位红外和密度泛函理论(DFT)计算研究其性能及机理。在0.5 mol/L KOH流动电解池中,CuGe-3在50~400 mA·cm−2下的CO法拉第效率保持在70%以上,100 mA·cm−2下连续电解10 h维持约80%。相较于纯Cu的多产物分布,修饰后反应更倾向于生成CO。线性扫描伏安法(LSV)测试中,−1.0 V vs. RHE下总电流密度约为−600 mA·cm−2,绝对值约为纯Cu的2倍,双电层电容由4.7 mF·cm−2增至7.7 mF·cm−2。反应后仍可检测到Ge物种,催化剂形貌保持良好。Cu 2p峰位移动与Cu LMM(铜俄歇电子谱)结果提示Cu的局域电子环境受到调控。结合DFT与结构表征,Cu局域电子环境变化及增强的*COOH红外信号,与*COOH形成自由能由0.257 eV降至0.174 eV、*COCHO形成自由能由0.411 eV升至0.523 eV的趋势相一致,据此提出金属Cu基体邻近的界面Cuδ+候选活性位点。这些结果表明GeO2修饰有利于催化反应分支偏向CO生成,为通过界面电子态调节优化铜基催化剂产物分布提供实验与理论依据。

       

      Abstract: Electrochemical CO2 reduction to CO offers a promising route for carbon recycling driven by renewable electricity. However, copper-based catalysts generally yield a broad range of reduction products, making selective CO generation challenging. Surface modification provides an opportunity to redirect product distributions without replacing the copper catalyst platform. A series of GeO2-modified Cu catalysts, denoted as CuGe-x, were prepared via physical mixing, ultrasonication, and stirring. Structural characterization, electrochemical measurements, product analysis, in situ infrared spectroscopy, and density functional theory (DFT) calculations were combined to investigate the relationship between GeO2 modification and catalytic performance. In a flow cell containing 0.5 mol/L KOH, CuGe-3 maintained a CO Faradaic efficiency above 70% across a wide current-density range of 50–400 mA·cm−2. At 100 mA·cm−2, the CO Faradaic efficiency remained at approximately 80% over 10 h of continuous electrolysis. Compared with the broad product distribution observed for pure Cu, GeO2 modification favored CO production while suppressing multicarbon products. Linear sweep voltammetry showed a total current density of approximately −600 mA·cm−2 at −1.0 V versus the reversible hydrogen electrode, which was approximately twice that of pure Cu. The double-layer capacitance increased from 4.7 to 7.7 mF·cm−2, indicating a larger electrochemically active surface area under the same measurement conditions. Post-reaction characterization revealed the retention of the catalyst morphology and detectable Ge species, consistent with the sustained electrochemical performance. Combining DFT calculations with structural characterization and in situ spectroscopy provided a basis for interpreting these observations. The shift in the Cu 2p binding energy indicated a modified local electronic environment, while Cu LMM spectra identified mixed Cu0/Cu+ species. Enhanced *COOH infrared signals were consistent with the facilitated formation of this intermediate. In the computational models, the free energy for *COOH formation decreased from 0.257 to 0.174 eV, whereas that for *COCHO formation increased from 0.411 to 0.523 eV. Together with local charge redistribution, these trends support a shift in the reaction pathway toward CO generation. Interfacial Cuδ+ sites associated with the metallic Cu matrix are therefore proposed as potential active centers, rather than definitively established unique sites. GeO2 modification redirects Cu-based CO2 reduction toward CO while maintaining high selectivity across a broad current-density range. The combination of high selectivity and high current response distinguishes CuGe-3 within the investigated catalyst series. The combined evidence links the observed performance to changes in the local electronic environment and intermediate-formation thermodynamics, providing a basis for designing modified copper catalysts with controlled product distributions.

       

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