Atmospheric gas capture and catalytic properties of two-dimensional carbon biphenylene network

We present the atmospheric gas capture (filtering) and catalytic properties of monolayer carbon biphenylene network (C-BPN) material using first principles calculations. The effect of the vacancy defects (resulting from the removal of various carbon atoms from biphenylene surface) on gas absorption, the changes in local charge distribution, and the effects charge localization on surface-gas reactivity will be presented. Calculations were performed to determine the ability of each gas molecule to penetrate through various biphenylene defects. The binding energies and attachment orientations of the gases to the surfaces at low permeability conditions will be presented. We will also show that hydrogen, oxygen and nitrogen molecules dissociate into atoms before adhering to the surface and then bind to the structure as individual atoms. In specific, we will present that the hydrogen molecule interacts with carbon atoms on the surface and forms methylene (CH2) molecule, the oxygen molecule decomposes during the oxygen evolution reaction (OER) and adheres to the surface, and the nitrogen molecule interacting with the biphenylene surface is broken down into nitrogen atoms. Using these processes, we will discuss the catalyzing effect of the biphenylene surface on the breakdown and capture of the aforementioned gas molecules. We will also present the coupling of monolayer C-BPN with organic conjugated polymer Poly(3-hexylthiophene) (P3HT) and investigate the effects of surface-molecule interaction on charge transfer properties of biphenylene – P3HT hybrid nano structures.