. 2022 Apr 2;7(14):12412–12423. doi: 10.1021/acsomega.2c01115

Table 1. DDEC6-Derived Partial Charges (q, in au) of All Types of Atoms Used in MD Simulations for LDH-NO₃^–, LDH-Cl^–, LDH-CO₃^2–, and LDH-C₂O₄^2–

	element	LDH-NO₃^–	LDH-Cl^–	LDH-CO₃^2–	LDH-C₂O₄^2–
MOH layer	Al	1.7700
	Mg	1.4400
	O(LDH)	–1.0800
	H(LDH)	0.4000
Intergallery	O(NO₃^–)	–0.4300	-	-	-
	N(NO₃^–)	0.7200	-	-	-
	Cl^–	-	–0.5700	-	-
	O(CO₃^2–)	-	-	–0.6600	-
	C(CO₃^2–)	-	-	0.8400	-
	O(C₂O₄^2–)	-	-	-	–0.5340
	C(C₂O₄^2–)	-	-	-	0.4980
	O(H₂O)	–0.8476	–0.8476	–0.8476	–0.8476
	H(H₂O)	0.4238	0.4238	0.4238	0.4238

Table 1. DDEC6-Derived Partial Charges (q, in au) of All Types of Atoms Used in MD Simulations for LDH-NO3–, LDH-Cl–, LDH-CO32–, and LDH-C2O42–