Hydroxide trapped in the interior of ice: a computational study

被引：15

作者：

Cwiklik, Lukasz ^{[1
]}

Buch, Victoria ^{[1
]}

机构：

[1] Hebrew Univ Jerusalem, Inst Chem, Fritz Haber Res Ctr Mol Dynam, IL-91904 Jerusalem, Israel

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 09期

关键词：

DYNAMICS; WATER;

D O I：

10.1039/b820031a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new configuration is proposed for trapping of the hydroxide impurity in ice and in this "off-the-lattice'' configuration, OH- accepts four hydrogen bonds, and, since its H atom is pointing towards a cavity in the structure, it does not donate any hydrogen bond and this configuration is proposed to account for relatively low proton activity in hydroxide-rich ice systems, as observed in isotopic exchange experiments.

引用

页码：1294 / 1296

页数：3

共 12 条

[1]

AYTEMIZ NU, 2001, J CHEM PHYS, V115, P9835

[2] Interaction between liquid water and hydroxide revealed by core-hole de-excitation [J].

Aziz, Emad F. ;

Ottosson, Niklas ;

Faubel, Manfred ;

Hertel, Ingolf V. ;

Winter, Bernd .

NATURE, 2008, 455 (7209) :89-91

[3] Evidence for the surface origin of point defects in ice: Control of interior proton activity by adsorbates [J].

Devlin, J. Paul ;

Buch, Victoria .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (09)

[4] Separable dual-space Gaussian pseudopotentials [J].

Goedecker, S ;

Teter, M ;

Hutter, J .

PHYSICAL REVIEW B, 1996, 54 (03) :1703-1710

[5] Spectroscopic and computational evidence for SO2 ionization on 128 K ice surface [J].

Jagoda-Cwiklik, B. ;

Devlin, J. P. ;

Buch, V. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (32) :4678-4684

[6]

KNIGHT C, 2007, THEORETICAL STUDY HY, P339

[7] The structure of aqueous sodium hydroxide solutions:: A combined solution x-ray diffraction and simulation study [J].

Megyes, Tuende ;

Balint, Szabolcs ;

Grosz, Tamas ;

Radnai, Tamas ;

Bako, Imre ;

Sipos, Pal .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (04)

[8]

Petrenko V. F., 1999, Physics of Ice

[9] Structure and dynamics of orientational defects in ice [J].

Podeszwa, R ;

Buch, V .

PHYSICAL REVIEW LETTERS, 1999, 83 (22) :4570-4573

[10] Structure and dynamics of OH-(aq) [J].

Tuckerman, ME ;

Chandra, A ;

Marx, D .

ACCOUNTS OF CHEMICAL RESEARCH, 2006, 39 (02) :151-158

← 1 2 →