Lithium diffusion study in Li2MnO3 and Li1.17Ni0.17Mn0.67O2: a combined experimental and computational approach
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Mridula Dixit Bharadwaj, Annigere S. Prakash
A theoretical and experimental diffusivity study of Li2MnO3 and Li1.17Ni0.17Mn0.67O2 has been carried out to investigate the effect of Mn, Ni and surrounding atoms on Li+ diffusion and to understand how the Li+ diffusion trajectory changes with different charge spheres. It is observed that due to the presence of Ni in Li1.17Ni0.17Mn0.67O2, the activation energy reduces in all the possible diffusion paths, which helps in faster Li+ diffusion. This study brings a new physical insight into Li+ diffusion based on elliptical and straight diffusion trajectories. In Li1.17Ni0.17Mn0.67O2, the Li+ diffusion mechanism in different paths based on 2b, 2c and 4h Wyckoff sites of Li has been discussed. Experimentally, the galvanostatic intermittent titration technique is adopted to identify the diffusion coefficient of Li+. The diffusion coefficient of both the compounds varies in different voltage ranges. For L2MnO3, diffusion varies from 10−11 to 10−13 cm2 s−1, whereas for Li1.17Ni0.17Mn0.67O2, diffusion varies from 10−9 to 10−11 cm2 s−1 in the voltage range of 3.7–4.7 V.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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