期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 6, 期 39, 页码 19256-19265出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ta07460g
关键词
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资金
- Departamento de Desarrollo Economico y Competitividad of the Gobierno Vasco
- Spanish Ministry for Economy, Industry and Competitiveness [ENE2016-81020-R, SEV-2015-0496, MAT2017-86616-R]
- NSF [CHE0714183]
- NorthEast Center for Chemical Energy Storage (NECCES), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-AC02-05CH11231]
- Center for Scientific Computing from the CNSI, MRL: an NSF MRSEC [DMR-1121053]
- Hewlett-Packard
- National Energy Research Scientific Computing Center (NERSC) - Office of Science and U.S. Department of Energy [DE-AC02-05CH11231]
The crystal structure of the nickel battery positive electrode material, beta-NiOOH, is analyzed through a joint approach involving NMR and FTIR spectroscopies, powder neutron diffraction and DFT calculations. The obtained results confirm that structural changes occur during the beta-Ni(OH)(2)/beta-NiOOH transformation leading to a metastable crystal structure with a TP2 host lattice. This structure involves two types of hydrogen atoms both forming primary and secondary hydrogen bonds. The formation of TP2 NiOOH as opposed to the more stable P3 host type during beta-Ni(OH)(2)/beta-NiOOH transformation has a kinetic origin that can be understood by a lower strain penalty involved in the transformation.
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