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题名:
Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2
作者: Xu, HX; Cheng, DJ; Gao, Y
刊名: ACS CATALYSIS
出版日期: 2017
卷号: 7, 期号:3, 页码:2164-2170
关键词: direct synthesis of H2O2 ; Pd-based alloys ; nanoparticle ; selectivity ; catalyst design ; density functional theory ; electronegativity
DOI: 10.1021/acscatal.6b02871
文章类型: 期刊论文
英文摘要: The direct synthesis of hydrogen peroxide (H2O2) is a promising alternative to the commercialized indirect process. However, it is still a big challenge for the development of Pd-based catalysts with outstanding activity and selectivity, because the design and optimization of the efficient catalysts cannot be effectively achieved solely on the basis of the well-known Sabatier analysis. In this paper, we proposed a strategy to design more efficient Pd-based nanocatalysts combining density functional theory (DFT) calculations and Sabatier analysis. The average valence electron of Pd-shell atoms is identified as the intrinsic factor for the activity and selectivity of the Pd-based nano catalysts, which can be effectively tuned by the dopants. By introducing dopants with suitable electronegativity, the valence electrons of Pd-shell atoms could be adjusted to the optimal range to enhance the activity and selectivity of the nanocluster simultaneously. With this strategy, Pd-W, Pd-Pb, Au-Pd-W, Au-Pd-Pb, Au-Pd-Mo, and Au-Pd-Ru are predicted as the potential candidates with catalytic performance far exceeding the state of the art experimental systems by a scan of the periodic table. This work not only predicts potential Pd-based alloy nanocatalysts for direct synthesis of H2O2 for future experiments but also provides a viable way for the design of highly efficient heterogeneous catalysts in extensive applications.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000395726500080
ISSN号: 2155-5435
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/27292
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Xu, HX,Cheng, DJ,Gao, Y. Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2[J]. ACS CATALYSIS,2017-01-01,7(3):2164-2170.
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