High-Pressure Formation of Cobalt Polyhydrides: A First-Principle Study.
Liyuan Wang
1
,
Defang Duan
1
,
Yu Hou
1
,
Hui Xie
1
,
Xiaoli Huang
1
,
Yanbin Ma
1
,
Fubo Tian
1
,
Da Li
1
,
Bingbing Liu
1
,
Tian Cui
1
Publication type: Journal Article
Publication date: 2017-12-19
scimago Q1
wos Q1
SJR: 0.958
CiteScore: 7.4
Impact factor: 4.7
ISSN: 00201669, 1520510X
PubMed ID:
29256597
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
The high-pressure phase diagram, crystal structures, and electronic properties of cobalt hydrides are systematically investigated in the pressure range of 1 atm to 300 GPa by first-principle calculations. Except for the experimentally found CoH, two new cobalt polyhydrides CoH2 and CoH3 are discovered at 10 and 30 GPa, respectively. The crystal structure of CoH2 is determined to have cubic symmetry with the space group Fm3̅m and then transforms into the I4/mmm phase above 42 GPa. In addition, CoH3 with Pm3̅m is stable between 30 and 300 GPa, which can be used as a potential hydrogen storage material with a high volumetric hydrogen density of 425 g H2/L. All the cobalt polyhydrides exhibit metallic and ionic characteristics at high pressure. Furthermore, application of the Allen-Dynes-modified McMillan equation estimated no superconductivity for cobalt polyhydrides.
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Total citations:
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Citations from 2024:
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(8.7%)
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Wang L. et al. High-Pressure Formation of Cobalt Polyhydrides: A First-Principle Study. // Inorganic Chemistry. 2017. Vol. 57. No. 1. pp. 181-186.
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Wang L., Duan D., Hou Yu., Xie H., Huang X., Ma Y., Tian F., Li D., Liu B., Cui T. High-Pressure Formation of Cobalt Polyhydrides: A First-Principle Study. // Inorganic Chemistry. 2017. Vol. 57. No. 1. pp. 181-186.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.inorgchem.7b02371
UR - https://doi.org/10.1021/acs.inorgchem.7b02371
TI - High-Pressure Formation of Cobalt Polyhydrides: A First-Principle Study.
T2 - Inorganic Chemistry
AU - Wang, Liyuan
AU - Duan, Defang
AU - Hou, Yu
AU - Xie, Hui
AU - Huang, Xiaoli
AU - Ma, Yanbin
AU - Tian, Fubo
AU - Li, Da
AU - Liu, Bingbing
AU - Cui, Tian
PY - 2017
DA - 2017/12/19
PB - American Chemical Society (ACS)
SP - 181-186
IS - 1
VL - 57
PMID - 29256597
SN - 0020-1669
SN - 1520-510X
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2017_Wang,
author = {Liyuan Wang and Defang Duan and Yu Hou and Hui Xie and Xiaoli Huang and Yanbin Ma and Fubo Tian and Da Li and Bingbing Liu and Tian Cui},
title = {High-Pressure Formation of Cobalt Polyhydrides: A First-Principle Study.},
journal = {Inorganic Chemistry},
year = {2017},
volume = {57},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/acs.inorgchem.7b02371},
number = {1},
pages = {181--186},
doi = {10.1021/acs.inorgchem.7b02371}
}
Cite this
MLA
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Wang, Liyuan, et al. “High-Pressure Formation of Cobalt Polyhydrides: A First-Principle Study..” Inorganic Chemistry, vol. 57, no. 1, Dec. 2017, pp. 181-186. https://doi.org/10.1021/acs.inorgchem.7b02371.
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