Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study

Autor: Ramogayana, B, Santos-Carballal, D, Aparicio, PA, Quesne, MG, Maenetja, KP, Ngoepe, PE, de Leeuw, NH

Understanding the surface reactivity of the commercial cathode material LiMn2O4 towards the electrolyte is important to improve the cycling performance of secondary lithium-ion batteries and to prevent manganese dissolution. In this work, we have emp

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Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α-Al 2 O 3 .

Autor: Ramogayana B; Materials Modelling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa., Santos-Carballal D; School of Chemistry, University of Leeds, Leeds LS2 9JT, U.K.; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, U.K., Maenetja KP; Materials Modelling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa., de Leeuw NH; School of Chemistry, University of Leeds, Leeds LS2 9JT, U.K.; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, U.K.; Department of Earth Sciences, Utrecht University, Princetonlaan 8a, Utrecht 3584 CB, The Netherlands., Ngoepe PE; Materials Modelling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa.

Publikováno v: ACS omega [ACS Omega] 2021 Oct 29; Vol. 6 (44), pp. 29577-29587. Date of Electronic Publication: 2021 Oct 29 (Print Publication: 2021).