Dehydrogenation reaction for Na-O-H system: A first-principles study

Xin Bo Zhang; Si Qi Shi; Xue Zhi Ke; Song Han; Hiroshi Shioyama; Nobuhiro Kuriyama; Tetsuhiko Kobayashi; Qiang Xu

doi:10.1002/cphc.200700403

Dehydrogenation reaction for Na-O-H system: A first-principles study

Xin Bo Zhang
, Si Qi Shi
, Xue Zhi Ke
, Song Han
, Hiroshi Shioyama
, Nobuhiro Kuriyama
, Tetsuhiko Kobayashi
, Qiang Xu^*

^*Corresponding author for this work

School of Physics and Electronic Science

National Institute of Advanced Industrial Science and Technology
Zhejiang Sci-Tech University

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

The crystal structures, electronic, dielectric, and vibrational properties of NaH, Na₂O and NaOH are systematically investigated by first-principles calculations and the quasiharmonic approximation. The phonon dispersion relations and the phonon density of states of the phases and their thermodynamic functions including the heat capacity, the vibrational enthalpy, and the vibrational entropy are calculated using a direct force-constant method. Based on these results, the dehydrogenation reaction, NaH+ NaOH→H ₂+Na₂O, is predicted to take place at 528 K, which is in agreement with the experimental observed value.

Original language	English
Pages (from-to)	1979-1987
Number of pages	9
Journal	ChemPhysChem
Volume	8
Issue number	13
DOIs	https://doi.org/10.1002/cphc.200700403
State	Published - 17 Sep 2007

Keywords

Density functional calculations
Hydrogen storage
Quasiharmonic approximation
Thermodynamic property

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10.1002/cphc.200700403

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title = "Dehydrogenation reaction for Na-O-H system: A first-principles study",

abstract = "The crystal structures, electronic, dielectric, and vibrational properties of NaH, Na2O and NaOH are systematically investigated by first-principles calculations and the quasiharmonic approximation. The phonon dispersion relations and the phonon density of states of the phases and their thermodynamic functions including the heat capacity, the vibrational enthalpy, and the vibrational entropy are calculated using a direct force-constant method. Based on these results, the dehydrogenation reaction, NaH+ NaOH→H 2+Na2O, is predicted to take place at 528 K, which is in agreement with the experimental observed value.",

keywords = "Density functional calculations, Hydrogen storage, Quasiharmonic approximation, Thermodynamic property",

author = "Zhang, \{Xin Bo\} and Shi, \{Si Qi\} and Ke, \{Xue Zhi\} and Song Han and Hiroshi Shioyama and Nobuhiro Kuriyama and Tetsuhiko Kobayashi and Qiang Xu",

year = "2007",

month = sep,

day = "17",

doi = "10.1002/cphc.200700403",

language = "英语",

volume = "8",

pages = "1979--1987",

journal = "ChemPhysChem",

issn = "1439-4235",

publisher = "Wiley-VCH Verlag",

number = "13",

}

TY - JOUR

T1 - Dehydrogenation reaction for Na-O-H system

T2 - A first-principles study

AU - Zhang, Xin Bo

AU - Shi, Si Qi

AU - Ke, Xue Zhi

AU - Han, Song

AU - Shioyama, Hiroshi

AU - Kuriyama, Nobuhiro

AU - Kobayashi, Tetsuhiko

AU - Xu, Qiang

PY - 2007/9/17

Y1 - 2007/9/17

N2 - The crystal structures, electronic, dielectric, and vibrational properties of NaH, Na2O and NaOH are systematically investigated by first-principles calculations and the quasiharmonic approximation. The phonon dispersion relations and the phonon density of states of the phases and their thermodynamic functions including the heat capacity, the vibrational enthalpy, and the vibrational entropy are calculated using a direct force-constant method. Based on these results, the dehydrogenation reaction, NaH+ NaOH→H 2+Na2O, is predicted to take place at 528 K, which is in agreement with the experimental observed value.

AB - The crystal structures, electronic, dielectric, and vibrational properties of NaH, Na2O and NaOH are systematically investigated by first-principles calculations and the quasiharmonic approximation. The phonon dispersion relations and the phonon density of states of the phases and their thermodynamic functions including the heat capacity, the vibrational enthalpy, and the vibrational entropy are calculated using a direct force-constant method. Based on these results, the dehydrogenation reaction, NaH+ NaOH→H 2+Na2O, is predicted to take place at 528 K, which is in agreement with the experimental observed value.

KW - Density functional calculations

KW - Hydrogen storage

KW - Quasiharmonic approximation

KW - Thermodynamic property

UR - https://www.scopus.com/pages/publications/34748873951

U2 - 10.1002/cphc.200700403

DO - 10.1002/cphc.200700403

M3 - 文章

AN - SCOPUS:34748873951

SN - 1439-4235

VL - 8

SP - 1979

EP - 1987

JO - ChemPhysChem

JF - ChemPhysChem

IS - 13

ER -

Dehydrogenation reaction for Na-O-H system: A first-principles study

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Keywords

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