About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
Porous Materials for Energy and Environment Applications
|
| Presentation Title |
Structural investigation of porous crystalline framework materials by combining x-ray/neutron powder diffraction and ab initio calculations |
| Author(s) |
Wei Zhou |
| On-Site Speaker (Planned) |
Wei Zhou |
| Abstract Scope |
Porous crystalline framework materials are highly promising for many energy and environment applications, such as gas storage and chemical separation. The structures of these materials can sometimes be challenging to characterize, particularly when the building blocks are bulky and/or the frameworks are flexible. In this talk, I will discuss our approach of combining x-ray/neutron powder diffraction techniques and ab initio computational methods to investigate some of the most challenging framework materials and their complex gas adsorption structures. Several recent examples of hydrogen-bonded organic frameworks, covalent organic frameworks and metal-organic frameworks will be discussed in detail. We will also share our initial effort on the ab initio structural prediction of porous crystalline frameworks. |