Tuning the Electronic, Ion Transport, and Stability Properties of Li-rich Manganese-based Oxide Materials with Oxide Perovskite Coatings: A First-Principles Computational Study
Source abstract
Abstract
(LNMO), a prototypical member of the LRMO family. An accomplished atomistic model is constructed to theoretically estimate the structural, electronic, oxygen vacancy formation energy, and lithium-transport properties of the LNMO/STO interface system, thus providing insightful comparisons with the two integrating bulk materials. It is found that (i) electronic transport in the LNMO cathode is enhanced due to partial closure of the LNMO band gap (∼0.4 eV) and (ii) the lithium ions can easily diffuse near the LNMO/STO interface and within STO due to the small size of the involved ion-hopping energy barriers. Furthermore, the formation energy of oxygen vacancies notably increases close to the LNMO/STO interface, thus indicating a reduction in oxygen loss at the cathode surface and a potential inhibition of undesirable structural phase transitions. This theoretical work therefore opens up new routes for the practical improvement of cost-affordable lithium-rich cathode materials based on highly stable oxide perovskite coatings.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Advancements in Battery Materials · Advanced Battery Materials and Technologies · Electronic and Structural Properties of Oxides
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Materials Science and Engineering, UNSW Australia, Sydney, NSW 2052, Australia
Graduate School of Advanced Science and Engineering, Waseda University, 3-4-1, Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
Center for Green Research on Energy and Environmental Materials (GREEN) and International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
Departament de Física, Universitat Politècnica de Catalunya, Campus Nord B4-B5, E-08034 Barcelona, Spain
Funding
Ministry of Education, Culture, Sports, Science and Technology · Ministerio de Ciencia e Innovaci?n · Center of Innovation Program · Australian Research Council · Japan Society for the Promotion of Science
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