The catalytic dehydrogenation of ethanol is one of the most promising renewable processes to generate clean energy and limit the usage of fossil fuels. In this work, we have studied the first dehydrogenation pathways of ethanol in the presence of a single transition metal atom as a catalyst. Interaction between the single metal atom and ethanol molecule was studied as well as the selectivity, activity, and utilization efficiency of the first ethanol dehydrogenation. Specifically, we performed DFT calculations using both the B3PW91 and PBEPBE functional. All 3d metals, as well as eight 4d and 5d metals, were investigated as the catalysts in the first dehydrogenation of ethanol. For each metal catalyst, three ethanol dehydrogenation pathways were modeled: α-H, β-H, and <i>o</i>-H cleavage. The most favorable dehydrogenation pathway for each metal catalyst was determined by analyzing the energetics associated with the reactions. In this poster, we will show the best catalyst for <i>o</i>-H cleavage, β-H cleavage, and α-H cleavage. A comparison of the catalytic performance of 18 different single metal atoms as catalysts will also be made to provide perspectives for heterogeneous catalysis of ethanol dehydrogenation.

DFT studies of the first dehydrogenation of ethanol by single-atom d-block metals as catalysts

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