Yamijala, Sharma S. R. K. C.; Kwon, Hyuna; Guo, Juchen; Wong, Bryan M. published the artcile< Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations>, Electric Literature of 112-63-0, the main research area is calcium ion battery electrolyte ab initio mol dynamics simulation; Born−Oppenheimer molecular dynamics; ab initio molecular dynamics; calcium ion batteries; electrolyte stability; time-dependent PDOS.
Multivalent batteries, such as magnesium-ion, calcium-ion, and zinc-ion batteries, have attracted significant attention as next-generation electrochem. energy storage devices to complement conventional lithium-ion batteries (LIBs). Among them, calcium-ion batteries (CIBs) are the least explored due to difficult reversible Ca deposition-dissolution In this work, we examined the stability of four different Ca salts with weakly coordinating anions and three different solvents commonly employed in existing battery technologies to identify suitable candidates for CIBs. By employing Born-Oppenheimer mol. dynamics (BOMD) simulations on salt-Ca and solvent-Ca interfaces, we find that the tetraglyme solvent and carborane salt are promising candidates for CIBs. Due to the strong reducing nature of the calcium surface, the other salts and solvents readily decompose We explain the microscopic mechanisms of salt/solvent decomposition on the Ca surface using time-dependent projected d. of states, time-dependent charge-transfer plots, and climbing-image nudged elastic band calculations Collectively, this work presents the first mechanistic assessment of the dynamical stability of candidate salts and solvents on a Ca surface using BOMD simulations, and provides a predictive path toward designing stable electrolytes for CIBs.
ACS Applied Materials & Interfaces published new progress about Battery capacity. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Electric Literature of 112-63-0.
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