Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-π interactions

doi:10.1088/1674-1056/20/6/068101

中国物理B ›› 2011, Vol. 20 ›› Issue (6): 68101-068101.doi: 10.1088/1674-1056/20/6/068101

Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-π interactions

赵纪军¹, 石国升², 王志刚², 胡钧², 方海平²

(1)Laboratory of Material Modification by Laser, Electron and Ion Beams, and the College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China; (2)Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China

收稿日期:2010-08-24 修回日期:2010-10-13 出版日期:2011-06-15 发布日期:2011-06-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10674146 and 10825520), the National Basic Research Program of China (Grant No. 2007CB936000), and the Knowledge Innovation Program of the Chinese Academy of Sciences.

Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-$\pi$ interactions

Shi Guo-Sheng(石国升)^a), Wang Zhi-Gang(王志刚)^a)†, Zhao Ji-Jun(赵纪军)^b), Hu Jun(胡钧)^a), and Fang Hai-Ping(方海平)^a)‡

^a Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China; ^b Laboratory of Material Modification by Laser, Electron and Ion Beams, and the College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China

Received:2010-08-24 Revised:2010-10-13 Online:2011-06-15 Published:2011-06-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10674146 and 10825520), the National Basic Research Program of China (Grant No. 2007CB936000), and the Knowledge Innovation Program of the Chinese Academy of Sciences.

摘要/Abstract

摘要： Using density functional theory computation, we show that sodium ions and hydrated sodium ions can be strongly adsorbed onto a hydrophobic graphite surface via cation-π interactions. The key to this cation-π interaction is the coupling of the delocalized π states of graphite and the empty orbitals of sodium ions. This finding implies that the property of the graphite surface is extremely dependent on the existence of the ions on the surface, suggesting that the hydrophobic property of the graphite surface may be affected by the existence of the sodium ions.

关键词: graphite, sodium ion and hydrated sodium ion, cation-π interaction, density functional theory

Abstract: Using density functional theory computation, we show that sodium ions and hydrated sodium ions can be strongly adsorbed onto a hydrophobic graphite surface via cation-$\pi$ interactions. The key to this cation-π interaction is the coupling of the delocalized $\pi$ states of graphite and the empty orbitals of sodium ions. This finding implies that the property of the graphite surface is extremely dependent on the existence of the ions on the surface, suggesting that the hydrophobic property of the graphite surface may be affected by the existence of the sodium ions.

Key words: graphite, sodium ion and hydrated sodium ion, cation-$\pi$ interaction, density functional theory

中图分类号: (Graphite)

81.05.uf

81.15.Hi (Molecular, atomic, ion, and chemical beam epitaxy) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

石国升, 王志刚, 赵纪军, 胡钧, 方海平. Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-π interactions[J]. 中国物理B, 2011, 20(6): 68101-068101.

Shi Guo-Sheng(石国升), Wang Zhi-Gang(王志刚), Zhao Ji-Jun(赵纪军), Hu Jun(胡钧), and Fang Hai-Ping(方海平). Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-$\pi$ interactions[J]. Chin. Phys. B, 2011, 20(6): 68101-068101.

参考文献 44

[1]	Peng Q, Chen G, Mizuseki H and Kawazoe Y 2009 J. Chem. Phys. 131 214505
[2]	Thiel P A and Madey T E 1987 Surf. Sci. Rep. 7 211
[3]	Henderson M A 2002 Surf. Sci. Rep. 46 1
[4]	Kasemo B 2002 Surf. Sci. 500 656
[5]	Ghosh S, Sood A K and Kumar N 2003 Science 299 1042
[6]	Li X, Zhang G, Bai X, Sun X, Wang X, Wang E and Dai H 2008 Nature Nanotech. 3 538
[7]	Wang H, Robinson J T, Diankov G and Dai H 2008 J. Am. Chem. Soc. 132 3270
[8]	Park S, An J, Piner R D, Jung I, Yang D, Velamakanni A, Nguyen S T and Ruoff R S 2008 Chem. Mater. 20 6592
[9]	Kumpf R A and Dougherty D A 1993 Science 261 1708
[10]	Ma J C and Dougherty D A 1997 Chem. Rev. 97 1303
[11]	Bayley H and Cremer P S 2001 Nature 413 226
[12]	Meng S, Chakarov D V, Kasemo B and Gao S 2004 J. Chem. Phys. 121 12572
[13]	Meng S and Gao S 2006 J. Chem. Phys. 125 014708
[14]	Lin C S, Zhang R Q, Lee S T, Elstner M, Frauenheim T and Wan L J 2005 J. Phys. Chem. B 109 14183
[15]	Jalkanen J P, Halonen M, Fernández-Torre D, Laasonen K and Halonen L 2007 J. Phys. Chem. A 111 12317
[16]	Higai S, Honda A, Nishida K, Wada N and Sakabe Y 2008 J. Phys. Chem. Solids 69 1158
[17]	Xu S, Irle S, Musaev D G and Lin M C 2006 J. Phys. Chem. B 110 21135
[18]	Kruchten F and Knorr K 2003 Phys. Rev. Lett. 91 085502
[19]	Clemmer C R and Beebe T P 1991 Science 251 640
[20]	Manohar S, Mantz A R, Bancroft K E, Hui C Y, Jagota A and Vezenov D V 2008 Nano Lett. 8 4365
[21]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[22]	Chakarov D V, österlund L and Kasemo B 1995 Langmuir 11 1201
[23]	Gleeson M A, Maartensson K, Kasemo B and Chakarov D V 2004 Appl. Surf. Sci. 235 91
[24]	Meng S, Xu L F, Wang E G and Gao S 2002 Phys. Rev. Lett. 89 176104
[25]	Ogasawara H, Brena B, Nordlund D, Nyberg M, Pelmenschikov A, Pettersson L G M and Nilsson A 2002 Phys. Rev. Lett. 89 276102
[26]	Menzel D 2002 Science 295 58
[27]	Feibelman P J 2002 Science 295 99
[28]	Michaelides A, Alavi A and King D A 2003 J. Am. Chem. Soc. 125 2746
[29]	Clay C, Haq S and Hodgson A 2004 Phys. Rev. Lett. 92 046102
[30]	Dulub O, Meyer B and Diebold U 2005 Phys. Rev. Lett. 95 136101
[31]	Mann D J and Halls M D 2003 Phys. Rev. Lett. 90 195503
[32]	Cicero G, Grossman J C, Schwegler E, Gygi F and Galli G 2008 J. Am. Chem. Soc. 130 1871
[33]	Ni M Y, Wang X L and Zeng Z 2009 Chin. Phys. B 18 357
[34]	Liu X Y, Wang C Y, Tang Y J, Sun W G and Wu W D 2010 Chin. Phys. B 19 036103
[35]	Wei S Y, Wang J G and Ma L 2004 Chin. Phys. 13 85
[36]	Zhu X Y and Huang Y 2005 Chin. Phys. 14 2083
[37]	Ying M J, Zhang P and Du X L 2009 Chin. Phys. B 18 275
[38]	Caragiu M and Finberg S 2005 J. Phys.: Condens. Matter 17 995
[39]	Chan K T, Neaton J B and Cohen M L 2008 Phys. Rev. B 77 235430
[40]	Becke A D 1988 Phys. Rev. A 38 3098
[41]	Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
[42]	Ditchfield R, Hehre W J and Pople J A 1971 J. Chem. Phys. 54 724
[43]	Peng C, Ayala P Y, Schlegel H B and Frisch M J 1996 J. Comput. Chem. 17 49
[44]	Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A, Vreven T, Kudin K N, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox J E, Hratchian H P, Cross J B, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth G A, Salvador P, Dannenberg J J, Zakrzewski V G, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Ortiz J V, Cui Q, Baboul A G, Clifford S, Cioslowski J, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Gonzalez C and Pople J A 2004 GAUSSIAN 03 (Revision D.01: Gaussian Inc.)

Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-π interactions

Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-$\pi$ interactions

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 44

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability[J]. 中国物理B, 2023, 32(4): 47102-047102.
[2]	Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Ferroelectricity induced by the absorption of water molecules on double helix SnIP[J]. 中国物理B, 2023, 32(3): 37701-037701.
[3]	Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). A theoretical study of fragmentation dynamics of water dimer by proton impact[J]. 中国物理B, 2023, 32(3): 33401-033401.
[4]	Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation[J]. 中国物理B, 2023, 32(3): 37102-037102.
[5]	Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes[J]. 中国物理B, 2023, 32(2): 28201-028201.
[6]	Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse[J]. 中国物理B, 2023, 32(1): 13201-013201.
[7]	Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). First-principles study of a new BP₂ two-dimensional material[J]. 中国物理B, 2022, 31(8): 86107-086107.
[8]	Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Adaptive semi-empirical model for non-contact atomic force microscopy[J]. 中国物理B, 2022, 31(8): 88202-088202.
[9]	Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Collision site effect on the radiation dynamics of cytosine induced by proton[J]. 中国物理B, 2022, 31(6): 63401-063401.
[10]	Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material[J]. 中国物理B, 2022, 31(5): 57804-057804.
[11]	Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide[J]. 中国物理B, 2022, 31(5): 53301-053301.
[12]	Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Insights into the adsorption of water and oxygen on the cubic CsPbBr₃ surfaces: A first-principles study[J]. 中国物理B, 2022, 31(4): 46401-046401.
[13]	Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field[J]. 中国物理B, 2022, 31(4): 47102-047102.
[14]	Hong-Bin Zhan(战鸿彬), Heng-Wei Zhang(张恒炜), Jun-Jie Jiang(江俊杰), Yi Wang(王一), Xu Fei(费旭), and Jing Tian(田晶). Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism[J]. 中国物理B, 2022, 31(3): 38201-038201.
[15]	Jun Kang(康俊), Xie Zhang(张燮), and Su-Huai Wei(魏苏淮). Advances and challenges in DFT-based energy materials design[J]. 中国物理B, 2022, 31(10): 107105-107105.