(Invited) Computational Design of Two-Dimensional Pentagonal Materials for Hydrogen Evolution Reaction

Two-dimensional (2D) materials such as MoS2 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 ability. 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 of designing 2D catalysts for energy-related applications.