Surface electron-hydronium ion-pair bound to silver and gold cathodes: A density functional theoretical study of photocatalytic hydrogen evolution reaction

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	Surface electron-hydronium ion-pair bound to silver and gold cathodes: A density functional theoretical study of photocatalytic hydrogen evolution reaction
	Pang, Ran ; Yu, Li-Juan ; Wu, De-Yin ; Mao, Bing-Wei ; Tian, Zhong-Qun ; Wu DY(吴德印) ; Mao BW(毛秉伟) ; Tian ZQ(田中群)
刊名	http://dx.doi.org/10.1016/j.electacta.2013.03.069
	2013
关键词	ENHANCED RAMAN-SCATTERING AB-INITIO MOLECULAR CALCULATIONS HYDRATED ELECTRON WATER METAL SPECTROSCOPY CLUSTERS PROTON AU
英文摘要	NSF of China [20973143, 21021002, 91027009]; National Basic Research Programs [2009CB930703]; Xiamen University [2010121020]; Noble metal catalysts, such as silver and gold, play a significant role in photocatalytic water splitting to hydrogen for their high efficiency and environmentally-friendly nature. In this paper, a surface electron-hydronium ion-pair (EHIP) was proposed as an intermediate for photocatalytic hydrogen evolution reaction (HER) on silver and gold cathodes based on density functional theory (DFT) calculations. The EHIP is in the configuration of H3O+(H2O)(n)e(-), where the hydronium H3O+ and the electron is separated by water layers. The electron bound in the EHIP can first be excited under light irradiation, subsequently inducing a structural relaxation into a hydrated hydrogen atom. Eventually, two hydrogen atoms recombine into a hydrogen molecule in the thin layer close to the electrode surface, e.g. at the outer Helmholtz plane (OHP). Additionally, Raman spectra of the interfacial EHIP species are calculated, which is in support of the presence of EHIP intermediates in the process of photocatalytic HER on silver and gold cathodes. (C) 2013 Elsevier Ltd. All rights reserved.
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88994]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Pang, Ran,Yu, Li-Juan,Wu, De-Yin,et al. Surface electron-hydronium ion-pair bound to silver and gold cathodes: A density functional theoretical study of photocatalytic hydrogen evolution reaction[J]. http://dx.doi.org/10.1016/j.electacta.2013.03.069,2013.
APA	Pang, Ran.,Yu, Li-Juan.,Wu, De-Yin.,Mao, Bing-Wei.,Tian, Zhong-Qun.,...&田中群.(2013).Surface electron-hydronium ion-pair bound to silver and gold cathodes: A density functional theoretical study of photocatalytic hydrogen evolution reaction.http://dx.doi.org/10.1016/j.electacta.2013.03.069.
MLA	Pang, Ran,et al."Surface electron-hydronium ion-pair bound to silver and gold cathodes: A density functional theoretical study of photocatalytic hydrogen evolution reaction".http://dx.doi.org/10.1016/j.electacta.2013.03.069 (2013).