Providing clean energy for a growing world population that exceeds 7 billion requires new sources of clean and sustainable energy. One opportunity for energy generation that is free from CO&lt;font size="1"&gt;2 &lt;/font&gt;emission is solar conversion. However, in order for solar energy to be a viable option, efficient energy storage must be coupled with the light-harvesting generation. One means to store energy is in molecular hydrogen by reducing protons via the hydrogen-evolution reaction (HER). Platinum as well as other precious metals are most often used as HER catalysts; however, they are quite expensive and have limitations on a large scale. Molybdenum sulfides have emerged as promising, low-cost alternatives to platinum for catalysis of the HER process. Many efficient molybdenum sulfide compounds have been investigated, but little is known about the mechanism for hydrogen evolution at the different sulfur sites of an amorphous MoS material. Recently, using computational methods, our group has studied several applications of small molecule, homogenous molybdenum catalysts that include the MoO(S2)2L1– motif as well as the dimer Mo2O2S82–. The structural motifs have provided mechanistic insight into the HER mechanism resulting from the different ligands attached to Mo. Our computational results will be presented for the mechanistic insights gleaned from these studies.

Small molecule molybdenum sulfide compounds as low-cost hydrogen-evolution catalysts

2019 Fall National Meeting

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