Catalytic effect of Ti on dehydrogenation of Na3AlH6: A first principles investigation

H. Z. Yu; J. H. Dai; Y. Song

doi:10.1016/j.ijhydene.2015.01.156

Catalytic effect of Ti on dehydrogenation of Na₃AlH₆: A first principles investigation

H. Z. Yu
, J. H. Dai
, Y. Song^*

^*Corresponding author for this work

School of Materials Science and Engineering, Harbin Institute of Technology Weihai

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

5 Scopus citations

Abstract

In the present work, ab initio calculations were performed for the Ti-doped Na₃AlH₆ to investigate influence of dopant Ti on the hydrogenation/dehydrogenation properties of Na₃AlH₆. Substitution of Ti for Al and Na atoms, respectively, and an interstitial occupation of Ti in this compound were studied. It was found that Ti prefers to substitute for Al atom with the lowest occupation energy of 0.64 eV among the considered systems. The influence of Ti on hydrogenation/dehydrogenation properties of Na₃AlH₆ was sensitive to its occupation behavior. Ti greatly decreases the dehydrogenation energy of Na₃AlH₆ if it substituted for a Na atom. A mechanism described the Ti catalytic reversible reaction of NaAlH₄ → Na₃AlH₆ was proposed based on the electronic analysis in this paper.

Original language	English
Pages (from-to)	11478-11483
Number of pages	6
Journal	International Journal of Hydrogen Energy
Volume	40
Issue number	35
DOIs	https://doi.org/10.1016/j.ijhydene.2015.01.156
State	Published - 21 Sep 2015
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Ab initio
Dehydrogenation
Doping
Light metal complex

Access to Document

10.1016/j.ijhydene.2015.01.156

Cite this

@article{ca12911de3a94cf6bcadbb87049a74d0,

title = "Catalytic effect of Ti on dehydrogenation of Na3AlH6: A first principles investigation",

abstract = "In the present work, ab initio calculations were performed for the Ti-doped Na3AlH6 to investigate influence of dopant Ti on the hydrogenation/dehydrogenation properties of Na3AlH6. Substitution of Ti for Al and Na atoms, respectively, and an interstitial occupation of Ti in this compound were studied. It was found that Ti prefers to substitute for Al atom with the lowest occupation energy of 0.64 eV among the considered systems. The influence of Ti on hydrogenation/dehydrogenation properties of Na3AlH6 was sensitive to its occupation behavior. Ti greatly decreases the dehydrogenation energy of Na3AlH6 if it substituted for a Na atom. A mechanism described the Ti catalytic reversible reaction of NaAlH4 → Na3AlH6 was proposed based on the electronic analysis in this paper.",

keywords = "Ab initio, Dehydrogenation, Doping, Light metal complex",

author = "Yu, \{H. Z.\} and Dai, \{J. H.\} and Y. Song",

note = "Publisher Copyright: Copyright {\textcopyright} 2015 Hydrogen Energy Publications, LLC.",

year = "2015",

month = sep,

day = "21",

doi = "10.1016/j.ijhydene.2015.01.156",

language = "英语",

volume = "40",

pages = "11478--11483",

journal = "International Journal of Hydrogen Energy",

issn = "0360-3199",

publisher = "Elsevier Ltd",

number = "35",

}

TY - JOUR

T1 - Catalytic effect of Ti on dehydrogenation of Na3AlH6

T2 - A first principles investigation

AU - Yu, H. Z.

AU - Dai, J. H.

AU - Song, Y.

PY - 2015/9/21

Y1 - 2015/9/21

N2 - In the present work, ab initio calculations were performed for the Ti-doped Na3AlH6 to investigate influence of dopant Ti on the hydrogenation/dehydrogenation properties of Na3AlH6. Substitution of Ti for Al and Na atoms, respectively, and an interstitial occupation of Ti in this compound were studied. It was found that Ti prefers to substitute for Al atom with the lowest occupation energy of 0.64 eV among the considered systems. The influence of Ti on hydrogenation/dehydrogenation properties of Na3AlH6 was sensitive to its occupation behavior. Ti greatly decreases the dehydrogenation energy of Na3AlH6 if it substituted for a Na atom. A mechanism described the Ti catalytic reversible reaction of NaAlH4 → Na3AlH6 was proposed based on the electronic analysis in this paper.

AB - In the present work, ab initio calculations were performed for the Ti-doped Na3AlH6 to investigate influence of dopant Ti on the hydrogenation/dehydrogenation properties of Na3AlH6. Substitution of Ti for Al and Na atoms, respectively, and an interstitial occupation of Ti in this compound were studied. It was found that Ti prefers to substitute for Al atom with the lowest occupation energy of 0.64 eV among the considered systems. The influence of Ti on hydrogenation/dehydrogenation properties of Na3AlH6 was sensitive to its occupation behavior. Ti greatly decreases the dehydrogenation energy of Na3AlH6 if it substituted for a Na atom. A mechanism described the Ti catalytic reversible reaction of NaAlH4 → Na3AlH6 was proposed based on the electronic analysis in this paper.

KW - Ab initio

KW - Dehydrogenation

KW - Doping

KW - Light metal complex

UR - https://www.scopus.com/pages/publications/84956584677

U2 - 10.1016/j.ijhydene.2015.01.156

DO - 10.1016/j.ijhydene.2015.01.156

M3 - 文章

AN - SCOPUS:84956584677

SN - 0360-3199

VL - 40

SP - 11478

EP - 11483

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 35

ER -