On the Adsorbent, Membrane, and Sensor Function of 2D Graphenylene: A Density Functional Theory Study

Abstract The porous atomic architecture of a 2D graphenylene network is appealing in purification applications and interface-based technology. This study employs multistage simulations based on density function-al theory to probe the potential of 2D graphenylene as a water-purification adsorbent, membrane, and sensor. The ground-state calculations show that the adsorption process of H2O, heavy metals (Pb, As, Cd), chloroform (CHCl3), and bromodichloromethane (CHBrCl2) on the 2D graphenylene network is spontaneous. The graphenylene network traps Na, Cl, Pb, and As, with high binding energies (>1.0 eV), while Cd, H2O, CHCl3, and CHBrCl2 exhibit weak binding energies (<0.5 eV). Notably, the dodecagon pores of the graphenylene network exhibit exceptional selectivity, favoring the permeation of Na and Pb over H2O. At the same time, the dodecagon pores impose high-energy barriers to Cl, As, and Cd, making this a potential material with a tailored membrane design. In addition, the electronic-optical properties of graphenylene quantum dots are not susceptible to Pb(OH)2, H3AsO3, and CdCl2 adsorp-tion. Strategic Si-doping enhances electron hybridization with CdCl2, thereby enabling highly selec-tive sensing performance. Overall, the study demonstrates the multifunctional properties of a 2D gra-phenylene network for water purification technologies.