O2 Adsorption on Defective Penta-Graphene Lattices

TL;DR

This study uses density functional theory to analyze how defective penta-graphene lattices interact with oxygen molecules, revealing defect-dependent adsorption energies and selectivity in molecule orientation.

Contribution

It provides new insights into the electronic and adsorption properties of defective PG lattices, highlighting the impact of specific vacancies on gas sensing potential.

Findings

sp3-like vacancies increase adsorption energy

Defective PG shows selectivity based on molecule orientation

Adsorption energies calculated with ILJ potential

Abstract

Penta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an oxygen molecule were theoretically studied by employing density functional theory calculations. Results show that PG lattices with a sp3-like single-atom vacancy presented higher adsorption energy than the sp2-like one. Remarkably, PG lattices with a sp3-like defect presented a clear degree of selectivity for the molecule orientation by changing their bandgap configurations. Importantly, the adsorption energies were obtained using the improved Lennard-Jones (ILJ) potential.