Adsorption energy (eV), HOMO–LUMO energy gap, and band gap values for Cl, 2,4-D ions, and Cl, 2,4-D ions adsorbed on LDHs.

System	E ad (eV)	HOMO	LUMO	HOMO–LUMO gap	Band gap (eV)
Cl	—	−0.1796	0.4515	0.6311	—
LDHs–Cl	−3.1565	—	—	—	4.868
2,4-D	—	−0.1836	−0.0605	0.1231	—
LDHs–2,4-D	−3.9937	—	—	—	4.918