Enhancement of gas adsorption on transition metal ion–modified graphene using DFT calculations

• Published in: Journal of molecular modeling 2024-03, Vol.30 (3), p.72-72, Article 72
• Main Authors: Li, Jie, Fan, Xiaozhen, Chen, Junjie, Shi, Guosheng, Liu, Xing
• Format: Article
• Language: English
• Subjects: Adsorption; carbon dioxide; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Cobalt; Computer Appl. in Life Sciences; Computer Applications in Chemistry; computer software; Density functional theory; Density of states; electrical conductivity; Electrical resistivity; energy; Ferric ions; Gas sensors; Graphene; Mathematical analysis; Molecular Medicine; Molecular orbitals; Nanomaterials; Original Paper; Sensors; Separation; Theoretical and Computational Chemistry; Transition metals
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-024-05872-w

Context Graphene-based nanomaterial was widely used in gas sensors, detection, and separation. However, weak adsorption and low selectivity of the pristine graphene used for gas sensors are major problems. Here, using density functional theory (DFT) calculations, we reported the significant increase of four gas molecules (N 2 , CO 2 , C 2 H 2 , and C 2 H 4 ) adsorption on the transition metal ion (Fe 3+ , Co 2+ , Ni 2+ )–modified graphene complex (Fe 3+ /Co 2+ /Ni 2+ -G) comparing to be absorbed on the pristine graphene (G). Moreover, the Co 2+ -G is suitable for the selective separation of C 2 H 4 /C 2 H 2 due to the larger adsorption energy difference (8.5 kcal/mol) between them. The addition of transition metal ions also decreased the HOMO–LUMO gap of the systems, which benefits the enhancement of electrical conductivity. This suggests that the transition metal ion–modified graphene can be used to distinguish the different gas molecule’s adsorption, facilitating the design of graphene-based gas sensors and selective separation. Methods All the density functional theory (DFT) calculations were performed by B3LYP with the GD3 dispersion method using Gaussian 16 software. The basis set 6-31G(d) was used for C, H, O, and N atoms, and Lanl2DZ was used for transition metal ions (Fe 3+ , Co 2+ , Ni 2+ ). The DOS analysis and energy decomposition analysis were performed using the Multiwfn program.