Crystal structure predictions of NaxC6O6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm. (20th March 2016)

• Record Type: Journal Article
• Authors: Yamashita, Tomoki; Momida, Hiroyoshi; Oguchi, Tamio
• Is Part Of: Electrochimica acta. Volume 195(2016)
• Page Start: 1
• Page End: 8
• Publication Date: 2016-03-20
• Subjects: Sodium-ion battery -- Sodium rhodizonate -- First-principles calculation -- Structural stability; Electrochemistry -- Periodicals; Electrochemistry, Industrial -- Periodicals; 541.37
• DOI: 10.1016/j.electacta.2016.02.056
• Languages: English
• ISSNs: 0013-4686

Abstract

Abstract: Crystal structure predictions of Na x C6 O6 ( x = 2.5, 3, 3.5, and 4) have been carried out using first-principles calculations in conjunction with an evolutionary algorithm to understand charge/discharge mechanisms in the Na x C6 O6 cathode of organic-based sodium-ion batteries. We predict a new stacking of C6 O6 molecules that is different from the well-known stacking of Na2 C6 O6 . Calculated voltages of the Na x C6 O6 battery as a function of x with the new C6 O6 stacking are consistent with experimental results. The electronic structure analyses show that the intermolecule bonding and antibonding states of C6 O6 have important roles on the battery reaction mechanism.