Háskóli ÍslandsUniversity of IcelandGaissmaier, DanielBorg, MatthiasFantauzzi, DonatoJacob, Timo2021-02-012021-02-012020-01-21Gaissmaier, D., van den Borg, M., Fantauzzi, D., & Jacob, T. (2020). Microscopic Properties of Na and Li—A First Principle Study of Metal Battery Anode Materials. 13(4), 771-783. doi:https://doi.org/10.1002/cssc.2019028601864-56311864-564X (eISSN)https://hdl.handle.net/20.500.11815/2437Publisher's version (útgefin grein)Using density functional theory, we studied the bulk and surface properties of Li and Na electrodes on an atomistic level. To get a better understanding of the initial stages of surface growth phenomena (and thus dendrite formation), various self-diffusion mechanisms were studied. For this purpose, dedicated diffusion pathways on the surfaces of Na and Li were investigated within the terrace-step-kink (TSK) model utilizing nudged elastic band calculations. We were able to prove that the mere investigation of terrace self-diffusion on the respective low-index surfaces does not provide a possible descriptor for dendritic growth. Finally, we provide an initial view of the surface growth behavior of both alkali metals as well as provide a basis for experimental investigations and theoretical long-scale kinetic Monte Carlo simulations.771-783eninfo:eu-repo/semantics/openAccessBatteriesDendrite formationDensity functional theoryMetal electrodeSurface chemistryRafhlöðurRafskautEfnafræðiinfo:eu-repo/semantics/articleChemSusChem10.1002/cssc.201902860