Experimental and theoretical studies of the efficiency of metal–organic frameworks (MOFs) in preventing aluminum corrosion in hydrochloric acid solution

Table 8 Monte Carlo simulation parameters of adsorption of MOFs molecules on Al (110) surface

Structures	Adsorption energy	Rigid adsorption energy	Deformation energy	Compound dE_ad/dNi	H₂O dE_ad/dNi
Al (1 1 0)/Inhibitor MOF1/H₂O	− 4090.575	− 4268.145	177.57	− 232.81	− 12.73
Al (1 1 0)/Inhibitor MOF1@TiO₂/H₂O	− 4129.697	− 4312.247	182.55	− 274.47	− 14.31

ISSN: 2661-801X