Research & Initiatives

Methane-to-methanol Conversion

Methane is the primary component of natural gas used in power generation. An issue with this power source is that it is difficult to transport from its location of extraction. The methane-to-methanol reaction allows for easier transportation, but reaction's efficiency leaves much to be desired.

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Catalysis via copper-exchanged zeolites is of interest. These materials allow for modest reaction temperatures which facilitate improved yields relative to the un-catalyzed reaction. 

Actinides

The actinide elements are well known for their use in nuclear power. Uranium is likely the first that comes to mind. Perhaps a somewhat less known fact is that there is far more uranium available in seawater than what can be found terrestrially. Developing materials that can collect the aqueous uranium, in the form of uranyl, has been of interest since at least 1946. Proteins (natural and engineered) and metal organic frameworks of various kinds are the types of materials that are known to work to at least some extent.

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Methods for Excited States (Conventional and Non-Conventional Species)

We are interested in developing and applying low-scaling computational approaches for computing excited state properties. In many cases, simplified workflow in which excitation energies are computed at ground state structures (vertical approximation) is desirable. For most researchers, this implies utilizing Time-Dependent Density Functional Theory (TD-DFT). However, TD-DFT suffers from many issues, despite its relative accuracy and modest cost. Some of these issues include existence of ghost states, issues with treating Rydberg excitations. 

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There are however some exotic, non-conventional systems in which the state-ordering is turned upside down. For these species, the lowest excited state is a singlet state, like the ground singlet state. This violates the Hund's rule which makes us expect that the ground singlet state must be followed by a triplet. In many instances, linear-response TD-DFT with approximate Kohn-Sham density functionals fail to capture the gap inversion in these systems with Inverted Singlet-Triplet (INVEST) gaps. Towards this end, we developed a new functional named wB88PTPSS, which remedies this issue and yet performs quite well for conventional systems.

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We also recently described an ad hoc SCS-CC2|CC2 method. This method relies on approximate second-order coupled cluster, CC2 and its spin-component scaled variant, SCS-CC2|CC2. Extensive benchmarks show that SCS-CC2|CC2 is particularly useful for computing the excited state gaps of INVEST systems.

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Ongoing projects for interested doctoral candidates and postdocs:

 1) Inclusion of range-separated exchange in wB88PTPSS.

 2) Merging multiconfigurational DFT with MP2 and CIS(D) correlation, a la double hybrids.

 3) Re-formalization and extensive benchmarks of second-order WFT methods

 4) Computing excited state decay rate constants of INVEST systems

 5) INVEST systems for photocatalytic water splitting

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* All work in the Odoh lab is driven by support from the National Science Foundation under Grant No. 1800387.