Things MOFs do, a Journey Skirting the Edges of Sanity

TH Department Seminar
Date: Jul 6, 2023
Time: 02:00 PM (Local Time Germany)
Speaker: Prof. Harald Oberhofer
Universität Bayreuth, Lehrstuhl für Theoretische Physik, Bayreuth, Germany
Location: https://zoom.us/j/98524277685?pwd=QVREbDVmSllkSmkySDc3S0lQNXpmdz09
Room: Meeting ID: 985 2427 7685 | Passcode: 258929
Host: TH Department

Metal Organic Frameworks, or MOFs for short, are a class of materials that consist of organic molecules that link together metal centres to form an ordered, often porous solid. This multi-component nature affords MOFs a great versatility in terms of their internal structure and properties and thus a wide array of potential use cases. Unfortunately, at least from the point of a theorist, their metal-organic nature also makes them a pain in the neck to treat. Especially when comparing theoretical results to experiment it often turns out that MOFs are significantly less well behaved than advertised.

In my presentation I will illustrate this on a number of examples from my own research, both past and ongoing, examining various MOF properties, how to compute them, and which potential pitfalls to expect. Specifically, I will talk about the functionalisation of the organic linkers can lead to interesting functionality such as the opening and closing of pores within the MOF through the application of electric fields or light. Further, I will show how the exchange of metal centres or even the filling of a MOF's pores with inert gas molecules can influence its electron conductive properties. For this case I will also show how much work goes into the alignment of theory and experiment. Finally, I will discuss our ongoing work on the transport of ions MOFs.
No PhD students were seriously harmed in the procurement of the above results.