Unusual hydrogen bonding in water-filled carbon nanotubes

被引:263
作者
Byl, Oleg
Liu, Jin-Chen
Wang, Yang
Yim, Wai-Leung
Johnson, J. Karl
Yates, John T., Jr. [1 ]
机构
[1] Univ Pittsburgh, Ctr Surface Sci, Dept Chem, Pittsburgh, PA 15260 USA
[2] Univ Pittsburgh, Dept Chem Engn, Pittsburgh, PA 15261 USA
[3] Carl von Ossietzky Univ Oldenburg, Oldenburg Inst Reine & Angew Chem, D-26129 Oldenburg, Germany
[4] Natl Energy Technol Lab, Pittsburgh, PA 15236 USA
关键词
INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AB-INITIO; VIBRATIONAL SPECTROSCOPY; INFRARED-SPECTRA; ADSORPTION; ICE; SURFACE; CLUSTERS; TRANSITION;
D O I
10.1021/ja057856u
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We present the first experimental vibrational spectroscopy study providing direct evidence of a water phase inside single-walled carbon nanotubes that exhibits an unusual form of hydrogen-bonding due to confinement. Water adopts a stacked-ring structure inside nanotubes, forming intra- and inter-ring hydrogen bonds. The intra-ring hydrogen bonds are bulk-like while the inter-ring hydrogen bonds are relatively weak, having a distorted geometry that gives rise to a distinct OH stretching mode. The experimentally observed infrared mode at 3507 cm(-1) is assigned to vibrations of the inter-ring OH-groups based on detailed atomic-level modeling. The direct observation of unusual hydrogen bonding in nanotubes has potential implications for water in other highly confined systems, such as biological channels and nanoporous media.
引用
收藏
页码:12090 / 12097
页数:8
相关论文
共 60 条
[1]  
Allen M.P., 2017, Computer simulation of liquids, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]
[2]   Vibrational spectroscopy of large water clusters of known size [J].
Andersson, P ;
Steinbach, C ;
Buck, U .
EUROPEAN PHYSICAL JOURNAL D, 2003, 24 (1-3) :53-56
[3]   Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes [J].
Bai, J ;
Su, CR ;
Parra, RD ;
Zeng, XC ;
Tanaka, H ;
Koga, K ;
Li, JM .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (09) :3913-3916
[4]   WIDE TEMPERATURE-RANGE IR SPECTROSCOPY CELL FOR STUDIES OF ADSORPTION AND DESORPTION ON HIGH AREA SOLIDS [J].
BASU, P ;
BALLINGER, TH ;
YATES, JT .
REVIEW OF SCIENTIFIC INSTRUMENTS, 1988, 59 (08) :1321-1327
[5]   Status of experiments probing the dynamics of water in confinement [J].
Bellissent-Funel, MC .
EUROPEAN PHYSICAL JOURNAL E, 2003, 12 (01) :83-92
[6]   Adsorption of CF4 on the internal and external surfaces of opened single-walled carbon nanotubes:: A vibrational spectroscopy study [J].
Byl, O ;
Kondratyuk, P ;
Forth, ST ;
FitzGerald, SA ;
Chen, L ;
Johnson, JK ;
Yates, JT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (19) :5889-5896
[7]   Adsorption and dimerization of NO inside single-walled carbon nanotubes - An infrared spectroscopic study [J].
Byl, O ;
Kondratyuk, P ;
Yates, JT .
JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (18) :4277-4279
[8]   Proton transport through water-filled carbon nanotubes (vol 90, art no 105902, 2003) [J].
Dellago, C ;
Naor, MM ;
Hummer, G .
PHYSICAL REVIEW LETTERS, 2003, 91 (13)
[9]   SURFACE OF ICE AS VIEWED FROM COMBINED SPECTROSCOPIC AND COMPUTER MODELING STUDIES [J].
DEVLIN, JP ;
BUCH, V .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (45) :16534-16548
[10]   Vibrational spectroscopy and modeling of the surface and subsurface of ice and of ice-adsorbate interactions [J].
Devlin, JP ;
Buch, V .
JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (32) :6095-6098