Novel reaction pathway to produce H₂ from water splitting reaction

With the depletion of fossil fuels, the need to find a new source of energy has become a crucial factor in satisfying the daily needs (or energy requirements) of all people on the earth. There are several options to pursue in solving this problem, which is an active area of research. It is important to find a new energy source that is cheap and will not impact climate change or atmospheric carbon dioxide emissions. Considering these factors hydrogen (H₂) has become a most promising energy source of the future, which is clean and green.

In this paper, we discussed hydrogen production via water splitting reaction, which utilizes two water molecules to produce hydrogen and oxygen as products in the presence of sunlight as a possible way to address the current energy problem. We selected nanoclusters of zinc oxide trimers as the catalytic material and compared the reaction pathways with the same catalytic material absorbed on different graphene oxide materials. We used quantum mechanical density functional theory (DFT) to solve this problem by utilizing the computer resources at the High-Performance Computer Cluster of the University of Maine. Our investigations reveal that with graphene oxide the reaction pathway bypasses two steps compared to the use of bare zinc oxide trimer as the catalyst. We studied and illustrated the detailed reaction pathways from the potential energy surfaces for the production of hydrogen and oxygen using both catalytic materials, and showed that the ZnO nanocluster, which is cheap, is a promising catalyst to split water to produce hydrogen as a future source of fuel. The next step will be to calculate the rate of production of hydrogen in the presence and absence of sunlight.

You can learn more at the ACS Omega Journal Website and our initial work