A Strategy Integrating "Electronic Modulation-Defect Engineering-Interfacial Water Reconstruction" for Designing High-Efficiency Hydrogen Evolution Reaction Electrocatalysts.
basic_science · Level V
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- Record sourced from PubMed, PMID 40505651.
- Also identified by DOI 10.1021/acs.nanolett.5c02042.
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Abstract
Developing highly active and cost-effective electrocatalysts to enhance the sluggish kinetics of water dissociation is essential for hydrogen production through anion exchange membrane (AEM) water electrolysis. Guided by density functional theory simulations, a strategy integrating "electronic modulation-defect engineering-interfacial water reconstruction" was proposed. As a proof-of-concept, F-doped/P-vacancy-rich CoP with a dandelion-like structure grown on carbon paper (F-CoPv/CP) was synthesized. As shown by combined <i>ab initio</i> molecular dynamics simulations and X-ray absorption fine structure spectroscopy, F restructures the interfacial water network and weakens O-H bonds via modulating the electronic structure, while P vacancies expose undercoordinated high-activity Co sites and boost hydrogen desorption. Notably, F-CoPv/CP shows superior hydrogen evolution reaction (HER) activity (η<sub>100</sub> = 79 mV) and a long life (over 600 h at 500 mA cm<sup>-2</sup>). The AEM electrolyzer employing F-CoPv||NiFeO<sub><i>x</i></sub> requires only a low voltage of 2.098 V at 1000 mA cm<sup>-2</sup> at 60 °C. This synergistic design provides novel perspectives for designing high-efficiency HER catalysts.