A high-pressure induced stable phase of Li2MnSiO4 as an effective poly-anion cathode material from simulations. Issue 27 (25th June 2019)

• Record Type: Journal Article
• Authors: Wang, Shuo; Liu, Junyi; Qie, Yu; Gong, Sheng; Zhang, Cunzhi; Sun, Qiang; Jena, Puru
• Is Part Of: Journal of materials chemistry. Volume 7:Issue 27(2019)
• Page Start: 16406
• Page End: 16413
• Publication Date: 2019-06-25
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c9ta03369f
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : A novel poly-anion Li2 MnSiO4 material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode. Abstract : Search for novel cathode materials is of current interest. Among them, Li2 MnSiO4 shows promise as a cathode material in the poly-anion family due to its structural diversity, abundance, low cost, and high theoretical capacity (330 mA h g −1 ). However, it suffers from low electronic and ionic conductivity, limited reversible capacity, and poor cycling performance. To overcome these deficiencies, using a global structure search at high pressure, we find a new phase with a group symmetry of Cc, which is the ground-state at a pressure of 50 Gpa, and remains stable when the pressure is released. This new phase exhibits many attractive features such as a high energy density of 612 Wh kg −1 with a reversible capacity of 170 mA h g −1, a high average discharge voltage of 3.6 V, improved electronic conductivity, coexistence of anionic and cationic redox, and superior ionic conductivity due to unique diffusion channels with reduced steric hindrance and coulombic repulsion. All these features endow the new phase of Li2 MnSiO4 with potential for use as a high performance cathode material.