Theoretical Study on the Swelling Mechanism and Structural Stability of Ni₃Al-LDH Based on Molecular Dynamics.

ABSTRACT: layered double hydroxide (LDH) as a kind of 2D layer material has a swelling phenomenon. Because swelling significantly affects the adsorption, catalysis, energy storage, and other application properties of LDHs, it is essential to study the interlayer spacing, structural stability, and ion diffusion after swelling. In this paper, a periodic computational model of Ni₃Al-LDH is constructed, and the supramolecular structure, swelling law, stability, and anion diffusion properties of Ni₃Al-LDH are investigated by molecular dynamics theory calculations. The results show that the interlayer water molecules of Ni₃Al-LDH present a regular layered arrangement, combining with the interlayer anions by hydrogen bonds. As the number of water molecules increases, the hy

SUBMITTER: Wang X 

PROVIDER: S-EPMC9878663 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature