Atomic orbitals modulated dual functional bimetallic phosphides derived from MOF on MOF structure for boosting high efficient overall water splitting

IF 15.7 1区 化学 Q1 CHEMISTRY, APPLIED Chinese Journal of Catalysis Pub Date : 2024-10-01 DOI:10.1016/S1872-2067(24)60124-5
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Abstract

The electronic modulation characteristics of efficient metal phosphide electrocatalysts can be utilized to tune the performance of oxygen evolution reaction (OER). However, improving the overall water splitting performance remains a challenging task. By building metal organic framework (MOF) on MOF heterostructures, an efficient strategy for controlling the electrical structure of MOFs was presented in this study. ZIF-67 was in-situ synthesized on MIL-88 (Fe) using a two-step self-assembly method, followed by low-temperature phosphorization to ultimately synthesize FeP-CoP3 bimetallic phosphides. By combining atomic orbital theory and theoretical calculations (density functional theory), the results reveal the successful modulation of electronic orbitals in FeP-CoP3 bimetallic phosphides, which are synthesized from MOF on MOF structure. The synergistic impact of the metal center Co species and the phase conjugation of both kinds of MOFs are responsible for this regulatory phenomenon. Therefore, the catalyst demonstrates excellent properties, demonstrating HER 81 mV (η10) in a 1.0 mol L−1 KOH solution and OER 239 mV (η50) low overpotentials. The FeP-CoP3 linked dual electrode alkaline batteries, which are bifunctional electrocatalysts, have a good electrocatalytic ability and may last for 50 h. They require just 1.49 V (η50) for total water breakdown. Through this technique, the electrical structure of electrocatalysts may be altered to increase catalytic activity.
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在 MOF 结构上衍生 MOF 的原子轨道调制双功能双金属磷化物,促进高效整体水分离
高效磷化金属电催化剂的电子调制特性可用于调节氧进化反应(OER)的性能。然而,提高整体水分离性能仍然是一项具有挑战性的任务。通过在 MOF 异质结构上构建金属有机框架 (MOF),本研究提出了一种控制 MOF 电结构的有效策略。采用两步自组装法在 MIL-88(铁)上原位合成了 ZIF-67,然后进行低温磷化,最终合成了 FeP-CoP3 双金属磷化物。结合原子轨道理论和理论计算(密度泛函理论),研究结果揭示了由 MOF 在 MOF 结构上合成的 FeP-CoP3 双金属磷化物中电子轨道的成功调制。金属中心 Co 物种的协同作用和两种 MOF 的相共轭是造成这种调控现象的原因。因此,该催化剂表现出卓越的性能,在 1.0 mol L-1 KOH 溶液中显示出 HER 81 mV (η10) 和 OER 239 mV (η50) 低过电位。作为双功能电催化剂,FeP-CoP3 连接的双电极碱性电池具有良好的电催化能力,可持续使用 50 小时。通过这种技术,可以改变电催化剂的电结构,从而提高催化活性。
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来源期刊
Chinese Journal of Catalysis
Chinese Journal of Catalysis 工程技术-工程:化工
CiteScore
25.80
自引率
10.30%
发文量
235
审稿时长
1.2 months
期刊介绍: The journal covers a broad scope, encompassing new trends in catalysis for applications in energy production, environmental protection, and the preparation of materials, petroleum chemicals, and fine chemicals. It explores the scientific foundation for preparing and activating catalysts of commercial interest, emphasizing representative models.The focus includes spectroscopic methods for structural characterization, especially in situ techniques, as well as new theoretical methods with practical impact in catalysis and catalytic reactions.The journal delves into the relationship between homogeneous and heterogeneous catalysis and includes theoretical studies on the structure and reactivity of catalysts.Additionally, contributions on photocatalysis, biocatalysis, surface science, and catalysis-related chemical kinetics are welcomed.
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