Improved gas adsorption on functionalized aluminene surface: A first-principles study

• Published in: Applied surface science Vol. 531; p. 147364
• Main Authors: Pandey, Dhanshree, Kamal, C, Dutt, Rajeev, Chakrabarti, Aparna
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.11.2020
• Subjects: Aluminene; Density functional theory; Gas adsorption; Kubas interaction; Density functional theory; Kubas interaction; Aluminene; Gas adsorption
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2020.147364

[Display omitted] •Adsorption of H2, CO and NO on pristine and transition metal (TM) substituted Aluminene has been studied.•Enhanced adsorption of gases for TM substituted Aluminene is observed.•Charge transfer analysis reveals that all the molecules act as charge acceptors.•Kubas interaction governs the H2 adsorption on TM substituted systems.•Aluminene and TM functionalized Aluminene surfaces show promises as gas sensor. Using Van der Waals dispersion corrected density functional theory, we study the adsorption of three environmentally important gases, namely, H2, CO and NO on the pristine Aluminene as well as transition metal (TM) atom substituted Aluminene surface. Interestingly, we observe enhanced adsorption of all the gases for the TM-substituted Aluminene, when compared to the pristine case. It has been found that the Kubas interaction plays an important role in stabilizing the H2 adsorption on TM-substituted systems. However, CO and NO molecular adsorption on TM-substituted Aluminene surfaces occur from the bonding of molecules to TM through the frontier orbitals of molecules, mainly, 2π orbitals. Moreover, the reactivity trend of TM-substituted Aluminene surfaces for molecular adsorption of CO and NO gas molecules has been discussed on the basis of position of TM d-band centre. Charge analyses reveal that all the three molecules act as charge acceptors. We observe significant adsorbate-induced variations in the relative electrical conductivity values. From the results of recovery time, it is expected that the adsorption of H2 and CO gases on pristine Aluminene and H2 gas on TM functionalized Aluminene surfaces may show promises for usage as reusable gas sensor as well as gas storage with subsequent facile release.