Ontology highlight
ABSTRACT:
SUBMITTER: Zhang Y
PROVIDER: S-EPMC6681411 | biostudies-literature | 2019 Jul
REPOSITORIES: biostudies-literature
Zhang Yueping Y Cheng Xiyue X Wu Chen C Köhler Jürgen J Deng Shuiquan S
Molecules (Basel, Switzerland) 20190723 14
First-principles calculations based on the density functional theory (DFT) were carried out to study the atomic structure and electronic structure of LiAl<sub>2</sub>(OH)<sub>6</sub>Cl, the only material in the layered double hydroxide family in which delithiation was found to occur. Ab initio molecular dynamics (AIMD) simulations were used to explore the evolution of the structure of LiAl<sub>2</sub>(OH)<sub>6</sub>Cl during a thermally induced delithiation process. The simulations show that th ...[more]