Computational Study of the Cation-Modified GSH Peptide Interactions With Perovskite-Type BFO-(111) Membranes Under Aqueous Conditions

Table 1 Diffusion coefficients (×10⁻¹⁰ m²·s⁻¹) and bond lengths (×10⁻¹ nm) of the GSH-BFO systems

			KCl	SrCl₂	RbCl	CaCl₂
BFO (111)	Diffusion	O	3.55	2	0.5	1.39
	Diffusion	Fe	3.55	2	0.49	1.38
	Bond length	O-Fe	2	2.03	2.04	1.98
GSH	Diffusion	-COO	221.43	119.2	55.16	98.23
		-SH	304.56	122.1	95.5	157.8
		-NH₂	215.25	123.4	55.5	67.5
	Binding bond		(Cl–Fe) 3.23	(NH₂–O) 2.56	(SH–Fe) 3.21	(CH₂–O) 2.77
MCl_n	Diffusion		167	118.5	65.04	62.03
Water	Diffusion (adsorbed)		341.6	141.4	124.7	89.88
	Binding length	H₂O–Fe(O)	(Fe) 2.88	(O) 4.4	(Fe) 2.48	(O) 3.22
	Diffusion (free)		792	503	703	260