Proton transfer mechanism in solid CsHSO4 by first-principles study

Xuezhi Ke; Isao Tanaka

doi:10.1016/j.ssi.2004.01.041

Proton transfer mechanism in solid CsHSO₄ by first-principles study

Xuezhi Ke^*
, Isao Tanaka

^*此作品的通讯作者

Kyoto University

科研成果: 期刊稿件 › 文章 › 同行评审

7 引用（Scopus）

摘要

The electronic structure and proton-transfer mechanism of CsHSO ₄ in phase I have been studied by the first-principles method. The calculated result shows the band gap is 6.03 eV, indicating that it is electronically insulating. Proton transfer paths and barriers have been investigated by the transition state theory. The calculated results indicate that the reorientations of the sulfate tetrahedron can take place very frequently, which is in accordance with the experimental observation. The proton-transfer mechanism for this material is then proposed.

源语言	英语
页（从-至）	145-148
页数	4
期刊	Solid State Ionics
卷	172
期	1-4 SPEC. ISS.
DOI	https://doi.org/10.1016/j.ssi.2004.01.041
出版状态	已出版 - 31 8月 2004
已对外发布	是

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title = "Proton transfer mechanism in solid CsHSO4 by first-principles study",

abstract = "The electronic structure and proton-transfer mechanism of CsHSO 4 in phase I have been studied by the first-principles method. The calculated result shows the band gap is 6.03 eV, indicating that it is electronically insulating. Proton transfer paths and barriers have been investigated by the transition state theory. The calculated results indicate that the reorientations of the sulfate tetrahedron can take place very frequently, which is in accordance with the experimental observation. The proton-transfer mechanism for this material is then proposed.",

keywords = "Density funtional theory, Diffusion path and barrier, Transition state theory",

author = "Xuezhi Ke and Isao Tanaka",

year = "2004",

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doi = "10.1016/j.ssi.2004.01.041",

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T1 - Proton transfer mechanism in solid CsHSO4 by first-principles study

AU - Ke, Xuezhi

AU - Tanaka, Isao

PY - 2004/8/31

Y1 - 2004/8/31

N2 - The electronic structure and proton-transfer mechanism of CsHSO 4 in phase I have been studied by the first-principles method. The calculated result shows the band gap is 6.03 eV, indicating that it is electronically insulating. Proton transfer paths and barriers have been investigated by the transition state theory. The calculated results indicate that the reorientations of the sulfate tetrahedron can take place very frequently, which is in accordance with the experimental observation. The proton-transfer mechanism for this material is then proposed.

AB - The electronic structure and proton-transfer mechanism of CsHSO 4 in phase I have been studied by the first-principles method. The calculated result shows the band gap is 6.03 eV, indicating that it is electronically insulating. Proton transfer paths and barriers have been investigated by the transition state theory. The calculated results indicate that the reorientations of the sulfate tetrahedron can take place very frequently, which is in accordance with the experimental observation. The proton-transfer mechanism for this material is then proposed.

KW - Density funtional theory

KW - Diffusion path and barrier

KW - Transition state theory

UR - https://www.scopus.com/pages/publications/7544248449

U2 - 10.1016/j.ssi.2004.01.041

DO - 10.1016/j.ssi.2004.01.041

M3 - 文章

AN - SCOPUS:7544248449

SN - 0167-2738

VL - 172

SP - 145

EP - 148

JO - Solid State Ionics

JF - Solid State Ionics

IS - 1-4 SPEC. ISS.

ER -

Proton transfer mechanism in solid CsHSO4 by first-principles study

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Proton transfer mechanism in solid CsHSO₄ by first-principles study