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Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2
Xu, HX; Cheng, DJ; Gao, Y
2017
Source PublicationACS CATALYSIS
ISSN2155-5435
Volume7Issue:3Pages:2164-2170
Subtype期刊论文
AbstractThe 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.
KeywordDirect Synthesis Of H2o2 Pd-based Alloys Nanoparticle Selectivity Catalyst Design Density Functional Theory Electronegativity
DOI10.1021/acscatal.6b02871
Indexed BySCI
Language英语
WOS IDWOS:000395726500080
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/27292
Collection中科院上海应用物理研究所2011-2018年
Recommended Citation
GB/T 7714
Xu, HX,Cheng, DJ,Gao, Y. Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2[J]. ACS CATALYSIS,2017,7(3):2164-2170.
APA Xu, HX,Cheng, DJ,&Gao, Y.(2017).Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2.ACS CATALYSIS,7(3),2164-2170.
MLA Xu, HX,et al."Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2".ACS CATALYSIS 7.3(2017):2164-2170.
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