Influence of Ti and Al dopants on the dehydrogenation characteristics of Mg(BH 4) 2: Electronic structure mechanisms

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

doi:10.1021/jp212289u

Influence of Ti and Al dopants on the dehydrogenation characteristics of Mg(BH ₄) ₂: Electronic structure mechanisms

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

^*Corresponding author for this work

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

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

20 Scopus citations

Abstract

We studied the influence of Ti and Al dopants on the dehydrogenation properties of Mg(BH ₄) ₂ via first principles calculations. The dopants only affect the electronic structure of matrix in their vicinity as they use various mechanisms to improve the dehydrogenation properties of Mg(BH ₄) ₂. Ti prefers to occupy the Mg site, whereas Al usually substitutes for the B atom and tends to form AlH ₄. However, one of the Al-H bonds is weak and will be broken during dehydrogenation. In Ti-doped systems, dehydrogenation properties of Mg(BH ₄) ₂ change depending on which site the Ti atom occupies. If it substitutes for Mg, the interaction between the Ti and the B atoms is weaker than the Mg-B interaction in the undoped Mg(BH ₄) ₂. When Ti substitutes for a B atom, it can only hold two H atoms and so is likely to generate a metal hydride such as TiH ₂. The other two H atoms are held by weak bonds and so easily may be released during dehydrogenation. This means that Ti is a good candidate to improve the dehydrogenation properties of Mg(BH ₄) ₂.

Original language	English
Pages (from-to)	12001-12007
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	116
Issue number	22
DOIs	https://doi.org/10.1021/jp212289u
State	Published - 7 Jun 2012
Externally published	Yes

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title = "Influence of Ti and Al dopants on the dehydrogenation characteristics of Mg(BH 4) 2: Electronic structure mechanisms",

abstract = "We studied the influence of Ti and Al dopants on the dehydrogenation properties of Mg(BH 4) 2 via first principles calculations. The dopants only affect the electronic structure of matrix in their vicinity as they use various mechanisms to improve the dehydrogenation properties of Mg(BH 4) 2. Ti prefers to occupy the Mg site, whereas Al usually substitutes for the B atom and tends to form AlH 4. However, one of the Al-H bonds is weak and will be broken during dehydrogenation. In Ti-doped systems, dehydrogenation properties of Mg(BH 4) 2 change depending on which site the Ti atom occupies. If it substitutes for Mg, the interaction between the Ti and the B atoms is weaker than the Mg-B interaction in the undoped Mg(BH 4) 2. When Ti substitutes for a B atom, it can only hold two H atoms and so is likely to generate a metal hydride such as TiH 2. The other two H atoms are held by weak bonds and so easily may be released during dehydrogenation. This means that Ti is a good candidate to improve the dehydrogenation properties of Mg(BH 4) 2.",

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

year = "2012",

month = jun,

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doi = "10.1021/jp212289u",

language = "英语",

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journal = "Journal of Physical Chemistry C",

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T1 - Influence of Ti and Al dopants on the dehydrogenation characteristics of Mg(BH 4) 2

T2 - Electronic structure mechanisms

AU - Shi, B.

AU - Song, Y.

AU - Dai, J. H.

AU - Yu, H. Z.

PY - 2012/6/7

Y1 - 2012/6/7

N2 - We studied the influence of Ti and Al dopants on the dehydrogenation properties of Mg(BH 4) 2 via first principles calculations. The dopants only affect the electronic structure of matrix in their vicinity as they use various mechanisms to improve the dehydrogenation properties of Mg(BH 4) 2. Ti prefers to occupy the Mg site, whereas Al usually substitutes for the B atom and tends to form AlH 4. However, one of the Al-H bonds is weak and will be broken during dehydrogenation. In Ti-doped systems, dehydrogenation properties of Mg(BH 4) 2 change depending on which site the Ti atom occupies. If it substitutes for Mg, the interaction between the Ti and the B atoms is weaker than the Mg-B interaction in the undoped Mg(BH 4) 2. When Ti substitutes for a B atom, it can only hold two H atoms and so is likely to generate a metal hydride such as TiH 2. The other two H atoms are held by weak bonds and so easily may be released during dehydrogenation. This means that Ti is a good candidate to improve the dehydrogenation properties of Mg(BH 4) 2.

AB - We studied the influence of Ti and Al dopants on the dehydrogenation properties of Mg(BH 4) 2 via first principles calculations. The dopants only affect the electronic structure of matrix in their vicinity as they use various mechanisms to improve the dehydrogenation properties of Mg(BH 4) 2. Ti prefers to occupy the Mg site, whereas Al usually substitutes for the B atom and tends to form AlH 4. However, one of the Al-H bonds is weak and will be broken during dehydrogenation. In Ti-doped systems, dehydrogenation properties of Mg(BH 4) 2 change depending on which site the Ti atom occupies. If it substitutes for Mg, the interaction between the Ti and the B atoms is weaker than the Mg-B interaction in the undoped Mg(BH 4) 2. When Ti substitutes for a B atom, it can only hold two H atoms and so is likely to generate a metal hydride such as TiH 2. The other two H atoms are held by weak bonds and so easily may be released during dehydrogenation. This means that Ti is a good candidate to improve the dehydrogenation properties of Mg(BH 4) 2.

UR - https://www.scopus.com/pages/publications/84861923080

U2 - 10.1021/jp212289u

DO - 10.1021/jp212289u

M3 - 文章

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SN - 1932-7447

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 22

ER -

Influence of Ti and Al dopants on the dehydrogenation characteristics of Mg(BH ₄) ₂: Electronic structure mechanisms

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