How to Properly Choose and Apply a DFT Method for Pore Size Analysis

How to Properly Choose and Apply a DFT Method for Pore Size Analysis

Description:

Pore size and volume are important properties of nanoporous materials and directly impact a material’s effectiveness in applications such as catalysis, energy storage, separations, and water purification, among others. Density functional theory (DFT) is the state-of-the-art method for determining micro- and mesopore size and volume distributions from gas adsorption isotherms. With the long list of DFT methods that are commercially available, the choice of the most accurate method for your sample can be daunting. Based on the adsorptive and sample type, as well as the isotherm and hysteresis type, arrival at the most appropriate choice is possible.

Key insights:

• Advantages of DFT over classical methods
• How isotherm and hysteresis types affect choice of DFT method
• NLDFT vs QSDFT
• Pore geometry considerations and choice of adsorption or desorption branch for pore size analysis


In this webinar, you will learn how to properly choose the correct DFT model to apply to your material to obtain the most accurate pore size distribution, taking into consideration the type of material, the material’s pore geometry, and the isotherm type and shape of the hysteresis loop. In addition, the procedure for arriving at the best choice when not all sample properties are known or match existing models is outlined.

Date: 2020-07-22, 20:00 - 21:00 (EDT UTC-04:00)
Language: English
Trainer: Dr. Katie Cychosz Struckhoff

Dr. Struckhoff, Anton Paar QuantaTec’s head of applications, has more than 10 years of experience in powder and porous materials characterization, most of those with Quantachrome Instruments before Anton Paar’s acquisition in 2018. Dr. Struckhoff graduated from the University of Michigan with a PhD in materials chemistry. She is the author on 30 scientific publications in the porous materials field, has presented at major conferences around the world, and advises researchers daily in experimental design and data interpretation.

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