Speaker
Description
A transition from polluting fossil fuels to cleaner energy sources is underway. However, the intermittent nature of renewables such as solar and wind, dependent on fluctuating environmental conditions, presents a challenge for maintaining a reliable energy supply. Water electrolysis offers a solution by employing excess renewable energy to split water into $\mathrm{H}_2$ and $\mathrm{O}_2$, which can then be converted back to electricity on demand via fuel cells.
Water electrolysis occurs via two half-reactions: the oxygen evolution reaction (OER) at the anode (Eq. 1) and the hydrogen evolution reaction (HER) at the cathode (Eq. 2).
\begin{alignat}{3}
&2\mathrm{H}2\mathrm{O}\rightarrow\mathrm{O}_2(g)+4\mathrm{H}^+ + 4\mathrm{e}^-&&\quad E^0=1.23\,\space\,\mathrm{V}\mathrm{RHE}\quad\text{(1)}\
&2\mathrm{H}^++2\mathrm{e}^-\rightarrow\mathrm{H}2(g)&&\quad E^0=0.00\,\space\,\mathrm{V}\mathrm{RHE}\quad\text{(2)}
\end{alignat}
The OER, limited by sluggish kinetics, currently relies on costly Ir$ \mathrm{O}_2$ catalysts which lack efficient atom economy, hindering wide-scale adoption.[1] Transition metal complexes (TMCs), with superior activity and improved atom economy, are promising but face stability issues.[2] Further studies are needed to design robust and active TMC catalysts for the OER.
In this presentation, we will introduce a database of candidate TMC complexes for the OER. This database is constructed using a bottom-up approach. Co, Cr, Fe, Mn, and Ru metals are combinatorically coordinated with bidentate and tridentate ligands forming unique entries within the database. Ligands were extracted from TMCs present in the Cambridge Structural Database.[3] These ligands were subsequently filtered to target instances suitable in the OER. We envisage this database enabling the discovery of robust TMCs with enhanced catalytic performance.
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- Thorarinsdottir, A. E.; Nocera, D. G. Chem Catal. 2021, 1 (1), 32–43.
- Groom, C. R.; Bruno, I. J.; Lightfoot, M. P.; Ward, S. C., Acta Crystallogr. B Struct. Sci. Cryst. Eng. Mater. 2016, 72 (2), 171–179.