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How to Boost the Activity of the Monolayer Pt Supported on TiC Catalysts for Oxygen Reduction Reaction: A Density Functional Theory Study

School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
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Materials 2019, 12(9), 1560; https://doi.org/10.3390/ma12091560
Received: 10 April 2019 / Revised: 3 May 2019 / Accepted: 6 May 2019 / Published: 13 May 2019
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Abstract

Developing the optimized electrocatalysts with high Pt utilization as well as the outstanding performance for the oxygen reduction reaction (ORR) has raised great attention. Herein, the effects of the interlayer ZrC, HfC, or TiN and the multilayer Pt shell on the adsorption ability and the catalytic activity of the [email protected] core-shell structures are systemically investigated by density functional theory (DFT) calculations. For the sandwich structures, the presence of TiN significantly enhances the adsorption ability of the Pt shell, leading to the deterioration of the activity whilst the negligible influence of the ZrC and HfC insertion results the comparable performance with respect to [email protected]1ML. In addition, increasing the thickness of the Pt shell reduces the oxyphilic capacity and then mitigates the OH poisoning. From the free energy plots, the superior activity of [email protected]2ML is identified in comparison with 1ML and 3ML Pt shell. Herein, the improved activity with its high Pt atomic utilization makes the potential [email protected]2ML electrocatalyst for the future fuel cells. View Full-Text
Keywords: oxygen reduction reaction; DFT calculation; core-shell structure oxygen reduction reaction; DFT calculation; core-shell structure
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Zhu, H.; Liu, H.; Yang, L.; Xiao, B. How to Boost the Activity of the Monolayer Pt Supported on TiC Catalysts for Oxygen Reduction Reaction: A Density Functional Theory Study. Materials 2019, 12, 1560.

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