Theoretical Prediction of Metastable Intermediates in the Decomposition of Mg(BH4)2

Yongsheng Zhang; Eric Majzoub; Vidvuds Ozoliņš; C. Wolverton

doi:10.1021/jp302303z

Theoretical Prediction of Metastable Intermediates in the Decomposition of Mg(BH4)2

Yongsheng Zhang, Eric Majzoub, Vidvuds Ozoliņš, C. Wolverton

University of Missouri-St. Louis

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

Original language	American English
Journal	Journal of Physical Chemistry C
Volume	116
DOIs	https://doi.org/10.1021/jp302303z
State	Published - May 17 2012

Disciplines

Analytical Chemistry
Chemistry

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title = "Theoretical Prediction of Metastable Intermediates in the Decomposition of Mg(BH4)2",

author = "Yongsheng Zhang and Eric Majzoub and Vidvuds Ozoliņ{\v s} and C. Wolverton",

note = "We have studied the decomposition pathway and products of Mg-borohydride using density functional theory (DFT) calculations of free energy (including vibrational contributions) in conjunction with a Monte Carlo-based crystal structure prediction method, the prototype electrostatic ground state (PEGS) search method. We find that a recently proposed Mg(B 3H 8) 2 intermediate (Chong et al.",

year = "2012",

month = may,

day = "17",

doi = "10.1021/jp302303z",

language = "American English",

volume = "116",

journal = "Journal of Physical Chemistry C",

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TY - JOUR

T1 - Theoretical Prediction of Metastable Intermediates in the Decomposition of Mg(BH4)2

AU - Zhang, Yongsheng

AU - Majzoub, Eric

AU - Ozoliņš, Vidvuds

AU - Wolverton, C.

N1 - We have studied the decomposition pathway and products of Mg-borohydride using density functional theory (DFT) calculations of free energy (including vibrational contributions) in conjunction with a Monte Carlo-based crystal structure prediction method, the prototype electrostatic ground state (PEGS) search method. We find that a recently proposed Mg(B 3H 8) 2 intermediate (Chong et al.

PY - 2012/5/17

Y1 - 2012/5/17

UR - https://www.scholars.northwestern.edu/en/publications/theoretical-prediction-of-metastable-intermediates-in-the-decompo

U2 - 10.1021/jp302303z

DO - 10.1021/jp302303z

M3 - Article

VL - 116

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

ER -

Theoretical Prediction of Metastable Intermediates in the Decomposition of Mg(BH4)2

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