A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport
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Updated: May 30, 2026

Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
Published on: March 4, 2021
Ilker Demiroglu1, Daniele Stradi, Francesc Illas
1Department de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona (UB), C/Martí i Franquès 1, E-08028 Barcelona, Spain.
Abstract:
A single sheet of zinc oxide (ZnO) based on the same flat two-dimensional (2D) hexagonal topology as graphene, but with alternating neighbouring Zn and O atoms in place of carbon atoms, is studied theoretically. Following experimental studies, the adsorption of 2D-ZnO with the Ag(111) surface is investigated using density functional theory, with and without a semi-empirical correction for dispersive interactions, and with classical interatomic potentials. The interaction of H atoms with the hexagonal Zn(3)O(3) rings of 2D-ZnO is given special attention where multi-centre bond formation is observed to significantly assist the transport of H atoms through the 2D-ZnO sheet.
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