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DOE OSTI · 1608677

w19_OMEC Scientific Highlight [Slides]

Zelenay, Piotr·Yin, Xi·Holby, Edward F.
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Abstract

Scientific Achievement: Revealed the effect of graphite substrate on H binding / hydrogen evolution reaction (HER) activity of organic molecular electrocatalysts (OMECs); and demonstrated the effect of molecular modification on calculated HER activity descriptor. Significance and Impact: Understanding of HER processes is important for discovering low-cost OMECs for hydrogen production and energy application; design of OMEC structures remains challenging due to the unexplored redox properties of organic molecules; and density functional theory (DFT) has been proposed to provide needed insights into HER activity for improved materials design. Research Details: DFT calculations on the binding energy of HER intermediates are used for predicting reduction potentials and and calculated H adsorption energy as activity descriptor; and LANL Institutional Computing (IC) resources are essential for successful project execution given the size of structures involved in modeling molecule-support interaction.

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Zelenay, Piotr, Yin, Xi, Holby, Edward F.. 2020-04-07. w19_OMEC Scientific Highlight [Slides]. https://doi.org/10.2172/1608677

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