期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 113, 期 14, 页码 3735-3739出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1602473113
关键词
energy storage; Na-ion battery; Mg-ion battery; quantum-mechanical calculations
资金
- Office of Science of the US DOE [DE-AC02-05CH11231]
- Resnick Prize Postdoctoral Fellowship at Caltech
- Bosch Energy Research Network
- NSF [CBET 1512759]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1512759] Funding Source: National Science Foundation
It is well known that graphite has a low capacity for Na but a high capacity for other alkali metals. The growing interest in alternative cation batteries beyond Li makes it particularly important to elucidate the origin of this behavior, which is not well understood. In examining this question, we find a quite general phenomenon: among the alkali and alkaline earth metals, Na and Mg generally have the weakest chemical binding to a given substrate, compared with the other elements in the same column of the periodic table. We demonstrate this with quantum mechanics calculations for a wide range of substrate materials (not limited to C) covering a variety of structures and chemical compositions. The phenomenon arises from the competition between trends in the ionization energy and the ion-substrate coupling, down the columns of the periodic table. Consequently, the cathodic voltage for Na and Mg is expected to be lower than those for other metals in the same column. This generality provides a basis for analyzing the binding of alkali and alkaline earth metal atoms over a broad range of systems.
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