Adsorption of CO, CO2 and NO2 molecules on Li/Pt decorated C-57 nanostructures and effect of applied external electric field: A DFT study

Abstract

The adsorption behavior of CO2, NO2, and CO gasses on C-57 carbon nanotubes is presently being investigated in this work. Utilizing density functional theory (DFT) computations at the vdW-DF3-OPT2 and PBEsol theoretical levels, the adsorption characteristics of these gases on Li-decorated nanostructures are being investigated. This article examines the NEB (Nudged Elastic Band) technique for gas adsorption on carbon nanotubes. The results of the study can help with the development and improvement of gas adsorption systems based on carbon nanotubes. Furthermore, at various strengths of external electrical fields, the adsorption behavior of CO2 and CO gasses on Pt-decorated C-57 carbon nanosheets is being investigated. The findings provide insights into how the electric field affects the adsorption energy. The objective of this study is to further our knowledge of gas adsorption on C-57 carbon nanostructures and to demonstrate how external electric fields can be used to modify the adsorption properties for a range of energy and environmental applications. We are currently studying the geometries of 1 up to 2 adsorbed gas molecules on the exterior of the nanotube and identifying preferred Li-decorated sites in terms of gas adsorption energy. The charge density difference and electronic band structures are currently being used to assess the adsorption system's characteristics. The charge accumulation between the interacting atoms is being revealed by charge density difference calculations, suggesting the possibility of covalent bond formation. This nanostructure may make a good material for gas adsorption, according to the adsorption energy data (-0.4 to 1.6 (eV)). The efficiency of gas capture and storage systems can be improved by varying the adsorption behavior through the application of an external electrical field.