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题名: Experimental investigation and theoretical exploration of single-atom electrocatalysis in hybrid photovoltaics: The powerful role of Pt atoms in triiodide reduction
作者: Liang, Suxia1;  Qiao, Botao2;  Song, Xuedan1;  Hao, Ce1;  Wang, Aiqin2;  Zhang, Tao2;  Shi, Yantao1
关键词: Single-atom electrocatalysis ;  Photovoltaics ;  Counter electrodes ;  Density function theory
刊名: NANO ENERGY
发表日期: 2017-09-01
DOI: 10.1016/j.nanoen.2017.06.036
卷: 39, 页:1-8
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary ;  Physics, Applied
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science ;  Physics
英文摘要: Although single-atom catalysts (SACs) that bridge homogeneous and heterogeneous catalysis exhibit excellent performance in various reactions, only a few examples have reported the use of SACs in electrocatalysis, especially in new types of photovoltaics. This work focused on the association between SAC Pt-1/FeOx and the electrocatalysis in hybrid photovoltaics, with the role of single-Pt atom in facilitating triiodide (I-3(-)) catalytic reduction and enhancing the conversion efficiency of dye-sensitized solar cells. Even with an extremely low dispersion density of one Pt atom per 100 nm(2) (the atomic ratio between Pt and Fe is 1: 12214), the conversion efficiency could be enhanced by 69.3% compared to bare FeOx. DFT calculation indicated that ionization potential (IP), which was responsible for the rate-determining step, decreased with the anchor of single-Pt atoms on an oxygen-terminated Fe2O3(001) slab, thereby the electron-donating ability of catalysts was enhanced. The interaction between I- and O-3(-) terminated Pt-1/Fe2O3(001) showed that charge transfer occurred mainly between I and Pt atoms. Single atom Pt played a powerful role in triiodide (I-3(-)) catalytic reduction, since its 5d orbital interacted with the support Fe2O3, accompanied with much more concentrated electronic states and higher density of the occupied states of Pt-1/Fe2O3(001) around the Fermi energy.
关键词[WOS]: SENSITIZED SOLAR-CELLS ;  GAS SHIFT REACTION ;  TOTAL-ENERGY CALCULATIONS ;  AUGMENTED-WAVE METHOD ;  HETEROGENEOUS CATALYSIS ;  ELECTRONIC-STRUCTURE ;  ACTIVE-SITES ;  FUEL-CELLS ;  BASIS-SET ;  LOW-COST
语种: 英语
WOS记录号: WOS:000408878200001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149982
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, Sch Chem, State Key Lab Fine Chem, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Liang, Suxia,Qiao, Botao,Song, Xuedan,et al. Experimental investigation and theoretical exploration of single-atom electrocatalysis in hybrid photovoltaics: The powerful role of Pt atoms in triiodide reduction[J]. NANO ENERGY,2017,39:1-8.
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