Theoretical studies of the interaction of terephthalate anion in MgAl-layered double hydroxides

Ab Initio Study of Layered Double Hydroxides Containing Iron and Its Potential Use as Fertilizer

“…Total density of states (DOS) and the projected density of states (pDOS) were performed to observe the pattern of the electron states with respect to the different approaches used in this work. In the literature, there are many closed- and open-shell DFT calculations for LDHs, and their total density of states (DOS) and the projected density of states (pDOS) analyses reproduce a semiconductor behavior. ,,, This behavior is not observed in Figure for the GGA and GGA spin polarized calculations, which present metallic states. ,, The main objective of this postprocessing analysis is to identify the acid and the basic sites in these hydrotalcites. In this analysis, we are considering the GGA+U calculations, which reproduce a semiconductor behavior, and the Fermi level was chosen as the top of the valence band.…”

“…These compounds may be formed from a variety of cations including Mg 2+ , Co 2+ , Ni 2+ , Mn 2+ , Fe 2+ , Al 3+ , Fe 3+ , Ga 3+ , and Cr 3+ as well as several interlayer anions such as CO 3 2– , NO 3 – , H 2 PO 4 – , HPO 4 2– , Cl – , SO 4 2– , and organic species. − Many of these anions and cations are essential nutrients for plants: major nutrients, for instance, Mg 2+ , SO 4 2– , NO 3 – , H 2 PO 4 – , and HPO 4 2– , or micronutrients, for instance, Cl – , Mn 2+ , Fe 2+ , and Fe 3+ , and are required not only for the healthy development of plant bodies but also for the development of healthy flowers, fruits, and seeds . The quantity and quality of a good crop are determined by the availability of the nutrients in soil in order to maintain its fertility and to increase the yield of the utilized crop fertilizers.…”

Adsorption of Small Molecules in the Porous Zirconium-Based Metal Organic Framework MIL-140A (Zr): A Joint Computational-Experimental Approach

“…The simulation of the NMR parameters was performed with the Gauge Including Projector Augmented Wave (GIPAW) approach. − The GIPAW calculations yield the absolute NMR shielding σ­( r ) and the traceless electric field gradient (EFG) tensor for each nucleus. The isotropic chemical shieldings (σ) were compared to the experimental isotropic chemical shifts by using the standard expression: δ iso = σ ref – σ iso , where σ iso is the isotropic chemical shieldings of the target atom and σ ref is the isotropic shielding calculated on the reference material with well-defined structure and known chemical shift.…”

Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides

“…XRD) with knowledge from computer simulations, either involving classical, e.g., molecular dynamics (MD), or quantum e.g. density functional theory (DFT) approaches, have been shedding new light on the understanding of the LDH structure (Lombardo et al, 2005;Nangoi et al, 2015Nangoi et al, , 2018Tong et al, 2016;Pérez-Sánchez et al, 2018). For example, classical MD simulations, employing force fields developed for clay-like materials and optimized for LDH and molecular models with thousands of atoms, were useful to understand the positions and orientations of simple inorganic (e.g.…”