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An interesting synergistic effect of heteronuclear dual-atom catalysts for hydrogen production: Offsetting or promoting
Nano Research 2024, 17 (6): 5742-5752
Published: 27 February 2024
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To elucidate the synergistic effect of dual-atom catalysts (DACs) at the microscopic level, we propose and construct a prototype heteronuclear system, CuNi/TiO2, in which the two elements of a pair have significantly different d electron-donating abilities, as a piece in the puzzle. Using density functional theory calculations, we investigate charge-dependent configurations of Cu-Ni dimers anchored on TiO2 by the mixing of individual constituent atoms. The d electron-donating ability determines deposition sequence and position of transition metal atoms on oxides, establishing dimer pattern and metal–support interactions. The interaction between Cu and Ni, beyond the coordination environment, predominately contributes to the synergistic effect. A complex adsorption–reduction behavior of H species on CuNi/TiO2 is observed. The reaction mechanism and catalytic activity of CuNi/TiO2 for hydrogen production are explored. At room temperature and high H coverages, CuNi/TiO2 shows better performance and efficiency than Ni1/TiO2. Our findings provide a new understanding of the synergistic effect on structure–activity relationships of supported dimers, which would be beneficial in the future design of various DACs or even atomically dispersed metal catalysts.

Research Article Issue
Acid-stable antimonate based catalysts for the electrocatalytic oxygen evolution reaction
Nano Research 2023, 16 (4): 4691-4697
Published: 29 November 2022
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Acid-stable and highly active catalysts for the electrocatalytic oxygen evolution reaction (OER) are paramount to the advancement of electrochemical technologies for clean energy conversion and utilization. In this work, based on the density functional theory (DFT) calculations, we systematically investigated the MSb2O6 (M = Fe, Co, and Ni) and transition metal (TM) doped MSb2O6 (TM-MSb2O6, TM = Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ir, and Pt) as potential antimonate-based electrocatalysts for the OER. The stability and OER activity of these considered electrocatalysts were systematically studied under acidic conditions. It was found that Rh-NiSb2O6, Pt-CoSb2O6, Rh-FeSbO4, and Co-NiSb2O6 can serve as efficient and stable OER electrocatalysts, and their OER catalytic activities are better than that of the current state-of-the-art OER catalyst (IrO2). Our findings highlight a family of promising antimonate-based OER electrocatalysts for future experimental verification.

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