Table 1. Optimized Cell Parameters for Studied Zeolites’ Periodic Models Used in DFT Calculations and LCD.

framework type	LCDa (Å)	Al position	Si/Al	cell	cell parameters
FAU 1	11.9	T1	47	rhombohedra	a = b = c = 17.37
					α = β = γ = 60°
FAU 2	11.9	T1	47	rhombohedra	a = b = c = 17.37
					α = β = γ = 60°
AFI	8.1	T1	47	hexagonal	a = 13.89, b = 13.89, c = 17.22
					α = β = 90°, γ = 120°
MFI	7	T12	95	orthorhombic	a = 20.36, b = 19.78, c = 13.36
					α = β = γ = 90°
MEL	8.4	T6	47	rhombohedral	a = b = c= 15.83
					α = β = γ = 100.63°
CHA	8	T1	35	trigonal	a = b = 13.84, c = 14.45
					α = β = 90°, γ = 120°
AEI	8	T1	47	orthorhombic	a = 13.79, b = 12.63, c = 18.50
					α = β = γ = 90°

^aLargest cavity diameter (LCD) calculated by First et al.⁵⁰