Effects of the ZSM-5 zeolites on hydrocarbon emission control of gasoline engine under cold start

Molecular Insights into Adsorption and Diffusion Properties of CO2/CH4 in Cation-Exchanged ZSM-5 Zeolites

“…For each cation, 10 low-energy models were generated, and the following work was carried out on the configuration with the lowest energy among them . In the model we obtained, Li + , Na + , and K + ions were located at the intersection of channels where Al atoms are located, which is consistent with the research of others. ,, Also, a supercell of 2 × 2 × 2 was further created to enhance the accuracy of simulation results, that is, the final cell size was 40.14 × 39.84 × 26.84 Å 3 . , The framework of M-ZSM-5 (M = Li, Na, and K) can be found in Figure , where the yellow balls, red balls, and purple balls represent the Si, O, and Al atoms, respectively. Also, the black balls represent the M (M = Li, Na, and K) atoms.…”

“…Subsequently, to balance charges and introduce adsorption sites (metal cations), , we have introduced two metal cations (Li + , Na + , and K + ) for one primitive cell through the Adsorption locator tool in MS software . For each cation, 10 low-energy models were generated, and the following work was carried out on the configuration with the lowest energy among them .…”

“…15,18,33 Also, a supercell of 2 × 2 × 2 was further created to enhance the accuracy of simulation results, that is, the final cell size was 40.14 × 39.84 × 26.84 Å 3 . 32,34 The framework of M-ZSM-5 (M = Li, Na, and K) can be found in Figure 1, where the yellow balls, red balls, and purple balls represent the Si, O, and Al atoms, respectively. Also, the black balls represent the M (M = Li, Na, and K) atoms.…”