2D Ni0.25Mn0.75O2: A high-performance cathode for multivalent ion batteries

Liepinya, Diana; Shepard, Robert; Smeu, Manuel

doi:10.1016/j.commatsci.2021.110948

Title: 2D Ni_0.25Mn_0.75O₂: A high-performance cathode for multivalent ion batteries

Journal Article · Sat Oct 23 00:00:00 EDT 2021 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2021.110948· OSTI ID:1981583

Liepinya, Diana ^[1];

^[2]; Smeu, Manuel ^[3]

Binghamton Univ., NY (United States); Univ. of Maryland, College Park, MD (United States)
Binghamton Univ., NY (United States); Alvernia University, Reading, PA (United States)
Binghamton Univ., NY (United States)

Although Li-ion batteries have driven portable energy storage in recent decades, there is increasing concern about their safety, cost, and abundance of constituents. Multivalent ion batteries (MVIBs) have the potential to remedy these issues, but they are limited by the currently known MVIB cathodes, which fail to deliver unanimously favorable voltage, energy density, and diffusion kinetics. Here we used density functional theory (DFT) to model the performance of Li, Na, Mg, Ca, and Al ions when paired with 2D Ni_0.25Mn_0.75O₂, a novel cathode that uses increased layer separation to improve on the kinetics of its 3D analog. Our calculations yielded maximum voltages of 3.38 V for Na and 2.7 V for Ca, outperforming 2D Na_xMnO₂ and Na_xNiO₂. Diffusion barriers for Li, Na, and Ca are below 300 meV, comparable to existing battery technology and the endpoint 2D cathodes; meanwhile, Mg and Al have prohibitively high diffusion barriers, implying their incompatibility with this cathode. Lastly, density of states calculations and Bader charge analysis show that the cathode becomes conducting following ion adsorption, which is necessary for high-rate performance. 2D Ni_0.25Mn_0.75O₂ maintains performance seen with other 2D transition metal oxides while increasing cathode conductivity, indicating that it is a promising candidate for experimental investigation with Li, Na, and Ca ions.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Center for Nanoscale Materials (CNM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; DMR-1950555; ACI-1053575

OSTI ID:: 1981583

Journal Information:: Computational Materials Science, Vol. 202, Issue C; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: 2D Ni0.25Mn0.75O2: A high-performance cathode for multivalent ion batteries

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Title: 2D Ni_0.25Mn_0.75O₂: A high-performance cathode for multivalent ion batteries