Two-dimensional (2D) materials such as MoS<sub>2</sub> are promising for catalyzing the hydrogen evolution reaction (HER). Most of these 2D electrocatalysts exhibit hexagonal structures. We explore structure-property relationships to discover novel 2D electrocatalysts with the pentagonal structure that forms the so-called Cairo tessellation. We discover several 2D pentagonal materials that exhibit hydrogen binding energies that may lead to high HER catalytic activity. We also apply a continuum solvation model to study the solvation effects on the interactions between hydrogen atoms and a 2D pentagonal material. We expect this work to open up a new route for designing 2D electrocatalysts for energy-related applications.

Computational design of two-dimensional pentagonal materials for hydrogen evolution reaction

2019 Spring National Meeting

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