Layered
double hydroxides (LDHs) have attracted significant attention
as adsorbents for the removal of anions from wastewater. However,
it is challenging to develop a simple, economical, and environmentally
friendly method for fabricating efficient LDH adsorbents. In this
paper, we present an alternative approach for preparing a superb NiFe
LDH adsorbent via a single-step topochemical synthesis method based
on density functional theory (DFT) calculation. The NiFe LDH adsorbent
[Ni0.75Fe0.25(OH)2]·(CO3)0.125·0.25H2O was obtained via
the topotactic transformation of an oxide precursor (NaNi0.75Fe0.25O2), which was prepared by utilizing
the high-temperature flux method, in ultrapure water. When the oxide
precursor was soaked in ultrapure water, the host layer valence state
changed from Ni3+ and Fe3+ to Ni2+ and Fe3+, and carbonate (CO3
2–) ions were simultaneously intercalated in the interlayer. Thereafter,
the CO3
2– ions were deintercalated by
Cl– ions to increase the adsorption capacity. The
adsorbent exhibited high crystallinity, cation state, and porosity,
and unique particle shape. In addition, it showed superior adsorption
capacities of approximately 194.92, 176.15, and 146.28 mg g–1 toward phosphate, fluoride, and nitrate ions, respectively. The
adsorption capacity toward all the anions reached over 70% within
10 min. The adsorption behavior was investigated by performing from
adsorption kinetics, isotherm, and thermodynamics studies. The results
showed that the anions were endothermically and spontaneously chemisorbed
through an ion exchange process onto the adsorbent in a monolayer.
In addition, the as-prepared NiFe LDH adsorbent showed high stability
after multicycle testing.