Mohammadi Saeedeh, Esmailpour Ayoub, Doustkhah Esmail, Assadi Mohammad Hussein Naseef
Department of Physics, Shahid Rajaee Teacher Training University, Lavizan, Tehran 16788-15811, Iran.
Koç University Tüpraş Energy Center (KUTEM), Department of Chemistry, Koç University, Istanbul 34450, Turkey.
Nanomaterials (Basel). 2022 Apr 13;12(8):1339. doi: 10.3390/nano12081339.
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.
层状双氢氧化物（LDHs）构成了一类独特的二维材料，能够展现出卓越的催化、光学和电子性能。然而，与它们的氧化物对应物相比，它们通常稳定性较低。通过密度泛函计算，我们定量地证明了插层剂（即水、乳酸盐和碳酸盐）对一系列基于锰、铁和钴的常见LDHs稳定性的关键影响。我们发现，与中性水和带两个电荷的碳酸盐相比，单电荷乳酸盐的插层会使所有这些LDH化合物具有更高的稳定性。此外，我们表明分散效应有助于这些LDH化合物的稳定性。这项研究表明，某些插层剂可提高LDH的稳定性并有利地改变带隙。
