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	Structures of Water Molecules Adsorbed on a Gold Electrode under Negative Potentials
	Duan, Sai（Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol） ; Wu, De-Yin ; Wu DY(吴德印) ; Xu, Xin ; Luo, Yi（Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol） ; Tian, Zhong-Qun ; Tian ZQ(田中群)
	2010-02
英文摘要	A highly stable pillared and double-walled zinc(II) metal-organic framework with regular nanochannels displays single-crystal to single-crystal transformation upon desolvation and a large quantity of iodine uptake, controlled release, and electrical conductivity elevation due to synergy between the iodine guests and the host framework. Two stable conformations of water hexamer Clusters on gold electrode under negative potentials have been identified by density functional theory calculations. Both form a ring Structure but with different orientations of free CH bonds. Ill one of the Structures, labeled as F-Type, four free OH bonds of the water molecules point toward the gold surface and remain stable over a wide range of the negative potential. The other Structure, labeled as S-Type, starts with five Such free OH bonds pointing toward the gold surface at the low negative potential and ends LIP with six of them at higher negative potential. From the energetic point of view, the S-Type Structure is more stable than the F-Type under the same Potential. By comparing the calculated Raman spectra with the experiment, it is found that S-Type Structures are the most possible surface adsorption state of water molecules at the electrochemical interface under very negative electrode potentials. It is believed that such a novel water Structure Could also exist Oil other negative charged Surfaces.; Natural Science Foundation of China [20433040, 20973143]; Ministry of Science and Technology [2007CB815303, 2009CB930703]; Swedish Research Council
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1021/jp911072g]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Duan, Sai,Wu, De-Yin,Wu DY,et al. Structures of Water Molecules Adsorbed on a Gold Electrode under Negative Potentials[J],2010.
APA	Duan, Sai.,Wu, De-Yin.,吴德印.,Xu, Xin.,Luo, Yi.,...&田中群.(2010).Structures of Water Molecules Adsorbed on a Gold Electrode under Negative Potentials..
MLA	Duan, Sai,et al."Structures of Water Molecules Adsorbed on a Gold Electrode under Negative Potentials".(2010).

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