Diethylaminoethyl cellulose and quaternary ammonium cellulose matrices as adsorbent materials for potentially toxic CrO42−, Cr2O72−, SeO32− and SeO42− anions: A theoretical study

•CrO42−, Cr2O72−, SeO32− and SeO42− anions adsorb on biopolymers matrices based on DFT studies.•Diethylaminoethyl cellulose and quaternary ammonium cellulose can be used to to remove anions.•NCI and RDG showed weak van der Waals interactions and hydrogen bonds between adsorbate – adsorbent.•Interaction and Gibbs energies showed values 0 ua and H > 0 ua). Non-covalent-interaction and reduced-density-gradient plots show that the weak interactions are mostly van der Waals in nature with some hydrogen bonds. These theoretical results show that the QC and DMC matrices are good materials for adsorbing CrO42−, Cr2O72−, SeO32−, and SeO42− and can be used to remediate these contaminants.