A molecular investigation of urea and creatinine removal in the wearable dialysis device using Two-Dimensional materials

[Display omitted] •In this novel work, the elimination of urea and creatinine by two-dimensional (2D) structures has been computationally investigated.•All 2D structures adsorb urea and creatinine well, but their adsorption energy and adsorption stability were higher by the COF, and MoO3 structures.•More urea and creatine removal are observed with functionalized MoO3 because of more electrostatic interactions.•These 2D structures presented in this work lead to the development of wearable dialysis devices applicability to remove urea and creatinine from the blood. Urea and creatinine removal is considered challenging issues regarding the development of artificial kidneys. The present study was aimed at investigating the novel and tunable urea and creatinine adsorbents in the form of two-dimensional (2D) materials. To this end, various 2D materials were investigated. Moreover, the molecular dynamics (MD) and density functional theory (DFT) simulations were performed to assess urea and creatinine adsorption, interaction energies, and other adsorption properties of 2D materials. The validity of applied methods as well as results was confirmed by comparing them to relevant experimental studies. The results show 2D materials have high attraction energy for urea sorption. Twelve different types of 2D materials with high adsorption energies (up to −340.2 KJ/mol) can adsorb urea. These monolayers also can remove creatinine with stable adsorption (Gibbs free energies up to −17.23 KJ/mol). Accordingly, 2D materials can be suggested as promising adsorbents for artificial kidney applications. Besides, the COF, MXene, MoO3, and Bithmuthene monolayers exhibited greater urea and creatinine adsorption capacity, more enhanced adsorption energy, and excellent adsorption properties compared to other 2D materials. The functionalization of the surface with –COOH groups boasts the adsorption of urea and creatinine even further.