Pore size analysis of >250,000 hypothetical zeolites.

نویسندگان

  • Emmanuel Haldoupis
  • Sankar Nair
  • David S Sholl
چکیده

Computational methods have been used in the past to generate large libraries of hypothetical zeolite structures, but to date analysis of these structures has typically been limited to relatively simple physical properties such as density. We use efficient methods to analyze the adsorption and diffusion properties of simple adsorbate molecules in a library of >250,000 hypothetical silica zeolites that was generated previously by Deem and co-workers (J. Phys. Chem. C, 2009, 113, 21353). The properties of this library of materials are compared to the complete set of ∼190 zeolites that have been identified experimentally. Our calculations provide information on the largest cavities available in each material for adsorption, and the size of the largest molecules that can diffuse through each material. For a subset of ∼8000 materials, we computed the Henry's constant and diffusion activation energy for adsorbed CH(4) and H(2). We show that these calculations provide a useful screening tool for considering large collections of nanocrystalline materials and choosing materials with particular promise for more detailed modeling.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Pore size analysis of >250 000 hypothetical zeolitesw

Computational methods have been used in the past to generate large libraries of hypothetical zeolite structures, but to date analysis of these structures has typically been limited to relatively simple physical properties such as density. We use efficient methods to analyze the adsorption and diffusion properties of simple adsorbate molecules in a library of >250 000 hypothetical silica zeolite...

متن کامل

Ca-modified MFI zeolite: A study on its synthesis, characterization and catalytic activity

Using hydrothermal synthesis process a series of Mobil Five (MFI) zeolites were synthesized with silica to alumina ratio (SAR) of 50, 100 and 200. The synthesized MFI zeolites were used to exchange with 0.5%, 1.0% and 2.0% Ca(NO3)2 solutions for modification of MFI zeolites to Ca-MFI zeolite. The formation of MFI zeolite phases was identified by XRD and FT-IR analysis. TGA...

متن کامل

Template Assisted Method for Enhancing the Zeolite’s Ability to Capture Methionine

To investigate template effect on physicochemical properties of zeolite and enhance the molecular sieving properties, adsorption of methionine amino acid was studied by spectroscopic methods. Four zeolites such as methionine templated analcime, methionine templated zeolite P, N, N-dibenzyl N,N,N,N-tetramethylethylenediamine (DBTMED) templated analcime and free template analcime were synthesized...

متن کامل

Synthesis of an extra-large molecular sieve using proton sponges as organic structure-directing agents.

The synthesis of crystalline microporous materials containing large pores is in high demand by industry, especially for the use of these materials as catalysts in chemical processes involving bulky molecules. An extra-large-pore silicoaluminophosphate with 16-ring openings, ITQ-51, has been synthesized by the use of bulky aromatic proton sponges as organic structure-directing agents. Proton spo...

متن کامل

Removal of Heavy Metal Particles by LTJ, ANA, SVR, BEC and MER zeolites particles: A Molecular Dynamics Simulation Study

In present study, molecular dynamics simulation of Cadmium (II), Lead (II) and Copper (II) removal from aqueous electrolyte solutions using the ion-exchange process with the zeolite particles was done. The results showed that, most of the particles had the highest affinity of ion exchanging with Lead (II) and the lowest affinity with Copper (II). The calculated mean ion-exchange ratios showed t...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 13 11  شماره 

صفحات  -

تاریخ انتشار 2011