Experimental investigation and theoretical exploration of single-atom electrocatalysis in hybrid photovoltaics: The powerful role of Pt atoms in triiodide reduction

	Experimental investigation and theoretical exploration of single-atom electrocatalysis in hybrid photovoltaics: The powerful role of Pt atoms in triiodide reduction
	Liang, Suxia 1; Qiao, Botao 2; Song, Xuedan 1; Hao, Ce 1; Wang, Aiqin 2; Zhang, Tao 2; Shi, Yantao 1
刊名	NANO ENERGY
	2017-09-01
卷号	39 页码:1-8
关键词	Single-atom electrocatalysis Photovoltaics Counter electrodes Density function theory
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.
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
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000408878200001
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/149882]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Liang, Suxia.,Qiao, Botao.,Song, Xuedan.,Hao, Ce.,Wang, Aiqin.,...&Shi, Yantao.(2017).Experimental investigation and theoretical exploration of single-atom electrocatalysis in hybrid photovoltaics: The powerful role of Pt atoms in triiodide reduction.NANO ENERGY,39,1-8.
MLA	Liang, Suxia,et al."Experimental investigation and theoretical exploration of single-atom electrocatalysis in hybrid photovoltaics: The powerful role of Pt atoms in triiodide reduction".NANO ENERGY 39(2017):1-8.