Uptake of formaldehyde onto doped phosphorene nanosheets: A cluster DFT study of single and co-adsorption states

Abstract

Abstract To search for novel uptake platforms for the adsorption of toxic formaldehyde (H2CO), we investigate the adsorption properties of intrinsic, Al, and Cu adatom doped-phosphorene nanosheets using density functional theory calculations. Compared to intrinsic phosphorene and related two-dimensional materials, the doped-phosphorene remarkably increases the uptake of H2CO (in high and low concentrations of the compound, even in the presence of aerobic conditions). The stability of the intermolecular interactions is due to the strong chemical surface complexation, which is dominated by the interplay of polarization, charge-transfer, and/or permanent electrostatic effects. The uptake stability is decreased in the presence of low-magnitude electric fields, allowing recovery techniques of the adsorbent material. Then, Al and Cu doped-phosphorene nanosheets are expected to be excellent candidates for technologies related to the capture, filtration, removal, or remediation of H2CO in residential and industrial environments.