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Initial steps for the thermal decomposition of alkaline-earth metal amidoboranes: a cluster approximation. / Pomogaeva, A.V.; Timoshkin, A.Y.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 45, 2016, p. 31072-31077.

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

Harvard

Pomogaeva, AV & Timoshkin, AY 2016, 'Initial steps for the thermal decomposition of alkaline-earth metal amidoboranes: a cluster approximation', Physical Chemistry Chemical Physics, vol. 18, no. 45, pp. 31072-31077. https://doi.org/10.1039/c6cp05835c, https://doi.org/10.1039/C6CP05835C

APA

Pomogaeva, A. V., & Timoshkin, A. Y. (2016). Initial steps for the thermal decomposition of alkaline-earth metal amidoboranes: a cluster approximation. Physical Chemistry Chemical Physics, 18(45), 31072-31077. https://doi.org/10.1039/c6cp05835c, https://doi.org/10.1039/C6CP05835C

Vancouver

Pomogaeva AV, Timoshkin AY. Initial steps for the thermal decomposition of alkaline-earth metal amidoboranes: a cluster approximation. Physical Chemistry Chemical Physics. 2016;18(45):31072-31077. https://doi.org/10.1039/c6cp05835c, https://doi.org/10.1039/C6CP05835C

Author

Pomogaeva, A.V. ; Timoshkin, A.Y. / Initial steps for the thermal decomposition of alkaline-earth metal amidoboranes: a cluster approximation. In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 45. pp. 31072-31077.

BibTeX

@article{7c2631e3446947abb2f5a3b2ba531979,
title = "Initial steps for the thermal decomposition of alkaline-earth metal amidoboranes: a cluster approximation",
abstract = "A DFT study of thermal decomposition mechanisms of [M(NH2BH3)(2)](4) clusters with M = Mg, Ca, and Sr is presented. Multi-step reaction pathways leading to elimination of the first H-2 molecule are explored at the M06/TZVP level of theory. For all studied M, the clusters adopt similar structures and exhibit similar transformations along the reaction pathways. Their activation energies decrease in the order Mg <Ca",
keywords = "HYDROGEN STORAGE PROPERTIES, LITHIUM AMIDOBORANE, CRYSTAL-STRUCTURE, MECHANISM, DEHYDROGENATION, CA(NH2BH3)(2), M(BH3NH2BH2NH2BH3), 1ST-PRINCIPLES, MG(NH2BH3)(2), PREDICTION",
author = "A.V. Pomogaeva and A.Y. Timoshkin",
year = "2016",
doi = "10.1039/c6cp05835c",
language = "Английский",
volume = "18",
pages = "31072--31077",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "45",

}

RIS

TY - JOUR

T1 - Initial steps for the thermal decomposition of alkaline-earth metal amidoboranes: a cluster approximation

AU - Pomogaeva, A.V.

AU - Timoshkin, A.Y.

PY - 2016

Y1 - 2016

N2 - A DFT study of thermal decomposition mechanisms of [M(NH2BH3)(2)](4) clusters with M = Mg, Ca, and Sr is presented. Multi-step reaction pathways leading to elimination of the first H-2 molecule are explored at the M06/TZVP level of theory. For all studied M, the clusters adopt similar structures and exhibit similar transformations along the reaction pathways. Their activation energies decrease in the order Mg <Ca

AB - A DFT study of thermal decomposition mechanisms of [M(NH2BH3)(2)](4) clusters with M = Mg, Ca, and Sr is presented. Multi-step reaction pathways leading to elimination of the first H-2 molecule are explored at the M06/TZVP level of theory. For all studied M, the clusters adopt similar structures and exhibit similar transformations along the reaction pathways. Their activation energies decrease in the order Mg <Ca

KW - HYDROGEN STORAGE PROPERTIES

KW - LITHIUM AMIDOBORANE

KW - CRYSTAL-STRUCTURE

KW - MECHANISM

KW - DEHYDROGENATION

KW - CA(NH2BH3)(2)

KW - M(BH3NH2BH2NH2BH3)

KW - 1ST-PRINCIPLES

KW - MG(NH2BH3)(2)

KW - PREDICTION

U2 - 10.1039/c6cp05835c

DO - 10.1039/c6cp05835c

M3 - статья

VL - 18

SP - 31072

EP - 31077

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 45

ER -

ID: 7596968