Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2
文献类型：期刊论文
| 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 |
| ISSN号 | 2155-5435 |
| DOI | 10.1021/acscatal.6b02871 |
| 文献子类 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000395726500080 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/27292]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：上海应用物理研究所
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