Molecular adsorption and self-diffusion of NO₂, SO₂, and their binary mixture in MIL-47(V) material.

ABSTRACT: The loading dependence of self-diffusion coefficients (D_s) of NO₂, SO₂, and their equimolar binary mixture in MIL-47(V) have been investigated by using classical molecular dynamics (MD) simulations. The D_s of NO₂ are found to be two orders of magnitude greater than SO₂ at low loadings and temperatures, and its D_s decreases monotonically with loading. The D_s of SO₂ exhibit two diffusion patterns, indicating the specific interaction between the gas molecules and the MIL-47(V) lattice. The maximum activation energy (E_a) in the pure component and in the mixture for SO₂ are 16.43 and 18.35 kJ mol^-1, and for NO₂ are 2.69

SUBMITTER: Seehamart K 

PROVIDER: S-EPMC10289206 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature