Pore wall structure modeling of MCM-41 type silica using molecular dynamics simulation

Ookawa, Masashi; Kawamura, Katsuyuki; Yamaguchi, Tomoya

doi:10.1016/s0167-2991(04)80667-0

Cited by 3 publications

(1 citation statement)

References 16 publications

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“…For amorphous silica, the experimentally measured Si-O-Si distance is about 1.62 Å 107 whereas for MCM-41 it is about 1.60-1.61. [108][109][110] Similar to the case of our amorphous silica slab, 55 the Si-O-Si angles range from nearly 1031 up to almost 1801. Smaller angles are related to the smaller rings, or they are caused by the deformation of the four-, five-and six-membered ones.…”

Section: (82 T-site Nm à3supporting

confidence: 69%

Hydration in silica based mesoporous materials: a DFT model

Gierada

Petit

Handzlik

et al. 2016

Phys. Chem. Chem. Phys.

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The MCM-41 material is very commonly used as a support for catalysts. However, theoretical investigations are significantly limited due to the lack of appropriate models that well and accurately describe the real material and enable effective computation at the same time. In this work, our aim is to obtain calculable models at the DFT level of MCM-41 which are as close as possible to the real material. In particular the hydration degree has been investigated, and we present and characterize here for the first time a model for the MCM-41 unit cell filled with explicit solvent water molecules. This is particularly important, because the models developed here are aimed to be further applied in theoretical ab initio/DFT studies of adsorption or as a support for modelling active sites in catalysts.

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Section: (82 T-site Nm à3supporting

confidence: 69%

Hydration in silica based mesoporous materials: a DFT model

Gierada

Petit

Handzlik

et al. 2016

Phys. Chem. Chem. Phys.

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Evidence of a Strained Pore Wall Structure in Mesoporous Silica FSM-16 Studied by X-ray Absorption Spectroscopy

et al. 2007

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The local structure around Si species in mesoporous silica FSM-16 was investigated by Si K-edge XAFS. As expected from the previous studies, the local symmetry of Si species in FSM-16 is almost identical to that of amorphous silica. The Si−O bond length was longer than those of α-quartz, ZSM-5, and amorphous silica. Relations between the prolonged bond length and the acidic property of FSM-16 were discussed.

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