Journal
NANOMATERIALS
Volume 12, Issue 8, Pages -Publisher
MDPI
DOI: 10.3390/nano12081339
Keywords
density functional theory; green rust; LDA plus U; layered double hydroxides; LDH; intercalation; stability
Categories
Funding
- TuBITAK [120C057]
- Horizon-2020 [120C057]
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This study uses density functional calculations to quantitatively demonstrate the impact of intercalants on the stability of LDH compounds. The results show that intercalation with singly charged lactate leads to higher stability in LDH compounds.
Layered double hydroxides (LDHs) constitute a unique group of 2D materials that can deliver exceptional catalytic, optical, and electronic performance. However, they usually suffer from low stability compared to their oxide counterparts. Using density functional calculations, we quantitatively demonstrate the crucial impact of the intercalants (i.e., water, lactate, and carbonate) on the stability of a series of common LDHs based on Mn, Fe, and Co. We found that intercalation with the singly charged lactate results in higher stability in all these LDH compounds, compared to neutral water and doubly charged carbonate. Furthermore, we show that the dispersion effect aids the stability of these LDH compounds. This investigation reveals that certain intercalants enhance LDH stability and alter the bandgap favourably.
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