Li- AND Na-BASED OXIDES ADSORPTION ON TiC(111) SURFACE FOR METAL-AIR RECHARGEABLE BATTERIES APPLICATION: DENSITY FUNCTIONAL THEORY INVESTIGATION

Rechargeable Li- and Na-air batteries are of a great interest as the next generation high-energy-density electrochemical storage devices. Their performance strongly depends on the cathode material, where the reactions of oxygen reduction and evolution occur. TiC is considered as a promising cathode material for rechargeable metal-air batteries due to its high stability. In order to improve the efficiency of the cathode catalysts it is crucial to obtain a fundamental knowledge of the structure, electronic and kinetic properties of the catalysts materials. Here we present the results of Density Functional Theory investigations of the trends in the adsorption energy and structure of nLi₂O₂, nNa₂O₂ and nNaO₂ (n = 1-6) molecules on pristine and oxygen passivated TiC(111) surface. We found the highest magnitude of the adsorption energy for molecules at n = 1, 2 that bind directly with the reactive Ti-terminated surface, forming O−Li/Na bi-layers. At larger molecular density, there is a reduction in adsorption energy and finally after two molecular layers of alkali metal oxides (AMO) the adsorption energy reaches an almost constant value close to the native crystal growth energy because of no direct contact with the TiC surface. We also examined and will present the effect of AMO adsorption on the d-band shift and surface work function.

1. K. Raz, P. Tereshchuk, D. Golodnitsky and A. Natan. Theoretical Investigation of Li and Na Oxides Adsorption on TiC(111) Surface for Metal-Air Rechargeable Batteries. arXiv:1710.09463 [physics.chem-ph].