Dimethyl ether conversion to hydrocarbons on the closely interconnected FER@ZSM-5 nanostructures

Kim, Jong Jin; Jeong, Dong Jae; Jung, Heon; Hur, Young Gul; Choung, Jin Woo; Baik, Joon Hyun; Park, Myung-June; Chung, Chong-Pyoung; Bae, Jong Wook

doi:10.1016/j.micromeso.2022.112034

Cited by 7 publications

(2 citation statements)

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“…(6) The tradeoff between the calculation precision and the computation efficiency indicates that LDA_PP is a preferred approximation method capable of providing the lattice structure of either all-silica chabazite or AlPO 4 -34 framework with a higher calculation precision and a lower computation cost. (7) For unknown microporous materials, one might first construct the rough topology through the structure combination of the tetrahedral units of SiO 4 or/and AlO 4 , or/and PO 4 , or composite building units; second, they would search for the possible equilibrium crystal structure through E-V scanning and energy minima; ultimately, they would identify the crystal structure as the reasonable energy minima by the phonon calculation.…”

Section: Discussionmentioning

confidence: 99%

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Periodic Density Functional Theory (PDFT) Simulating Crystal Structures with Microporous CHA Framework: An Accuracy and Efficiency Study

Chen

2023

Inorganics

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The structure property is the fundamental factor in determining the stability, adsorption, catalytic performance, and selectivity of microporous materials. Seven density functional approximations (DFAs) are used to simulate the crystal structure of microporous material for examining the efficiency and accuracy. In comparison with the existing zeolites, microporous materials with CHA framework are selected as the testing model. The calculation results indicate that the least lattice volume deviation is 5.18/2.72 Å3 from PBE_mGGA, and the second least is −5.55/−10.36 Å3 from LDA_PP. Contrary to USPP_LDA, PBE_GW, PAW_PBE, and PAW_GGA overestimate the lattice volume by ~15.00–20.00 Å3. For each method, RMS deviations are less than 0.016 Å for bond length and less than 2.813° for bond angle. To complete the crystal structure calculation, the CPU time reduces in order of USPP_GGA > PBE_GW > PAW_GGA, PBE_mGGA > PAW_PBE > LDA_PP > USPP_LDA. For two testing models, when the calculation time is not important, PBE_mGGA is the best choice, and when the tradeoff between accuracy and efficiency is considered, LDA_PP is preferred. It seems feasible and efficient to simulate the zeolite structure through E-V curve fitting, full optimization, and phonon analysis bythe periodic density functional theory.

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Section: Discussionmentioning

confidence: 99%

“…Microporous materials have received rising attention in the fields of industry and academia, known for their good stability, excellent adsorption, highly catalytic performance, and the unique selectivity [1][2][3][4][5][6][7][8][9]. They are usually used as the ion change material, the adsorbent, the sequestering agent, and the catalyst.…”

Section: Introductionmentioning

confidence: 99%