About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Neutron and X-ray Scattering in Materials Science
|
Presentation Title |
Probing the Gas Sorption Mechanism in Spin-crossover MOFs by Neutron Scattering |
Author(s) |
Jose Alberto Rodriguez-Velamazan, Angel Fernandez-Blanco, Roberta Poloni |
On-Site Speaker (Planned) |
Jose Alberto Rodriguez-Velamazan |
Abstract Scope |
The research of materials with promising properties for the efficient capture and release of harmful and toxic gases is an extremely topical and burgeoning field. In this context, spin-crossover Hofmann-type porous compounds with formula {Fe(pz)[MII(CN)4]} (pz = pyrazine, MII = Ni, Pd, Pt) represent a remarkable class of materials. In these systems, the bistability of the host network can be exploited to modify the adsorption properties through control of the host spin state. We have employed different neutron scattering techniques (diffraction and inelastic neutron scattering) combined with density functional theory calculations to study the adsorption mechanisms of gas molecules like SO2 into the {Fe(pz)[MII(CN)4]} porous compounds. Our findings include the position of the guest molecule in the pores, the main modes involved in the binding and the relative orientation of the aromatic rings of the host, shedding light on the gas sorption mechanism in these promising materials. |
Proceedings Inclusion? |
Planned: |
Keywords |
Magnetic Materials, |